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Compound 71
  CheckMol                        TMF02:r0:m0
MF=C20H15BrN6O MW=435.28
 28 30  0  3  0               999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    0.7644   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3172    2.2698   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6109    0.0353   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0353    3.0225   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    3.0343   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9163    0.7880   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6226   -1.4466   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    4.5279   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9281    2.3051   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3525    5.2805   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2349    5.2805   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2335    3.0695   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    6.7859   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6579    4.5396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    6.7859   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5168    4.5396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5389    2.3404   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0823    7.5503   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.8444    3.1048   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5507    0.8585   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0941    9.0557   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1498    2.3757   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.8561    0.1294   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.1058   10.5611   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1616    0.8938   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -10.4670    0.1646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7724   -0.5645   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5  1  0  0  0  0
  3  6 01  0  1  0  0
  4  7 02  0  1  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10 02  0  1  0  0
  9 11 02  0  1  0  0
  9 12 01  0  1  0  0
 10 13  1  0  0  0  0
 11 14 01  0  1  0  0
 11 15  1  0  0  0  0
 12 16 02  0  1  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19 02  0  1  0  0
 18 20 02  0  1  0  0
 18 21 01  0  1  0  0
 19 22  1  0  0  0  0
 20 23 01  0  1  0  0
 21 24 02  0  1  0  0
 22 25  3  0  0  0  0
 23 26 02  0  1  0  0
 26 27  1  0  0  0  0
 27 28  3  0  0  0  0
  7 10 01  0  1  0  0
 16 19 01  0  1  0  0
 24 26 01  0  1  0  0
M  END

Etravirine

₹ 0.00 0.00

Chemical Name - Etravirine
Mol Weight - 435.284
Smiles - Cc1cc(C#N)cc(C)c1Oc(nc(Nc(cc1)ccc1C#N)nc1N)c1Br

Property Name	Property Value
Mol Name	Etravirine
Molweight	435.284
Monoisotopic Mass	434.04907
Clogp	4.5016
Clogs	-8.952
H Acceptors	7
H Donors	2
Total Surface Area	306.85
Relative Psa	0.27958
Polar Surface Area	120.64
Druglikeness	-7.1291
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.60714
Molecular Flexibility	0.40998
Molecular Complexity	0.7971
Fragments	1
Non H Atoms	28
Non Ch Atoms	8
Electronegative Atoms	8
Rotatable Bonds	4
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	18
Sp3 Atoms	3
Symmetric Atoms	5
Aromatic Nitrogens	2
Basic Nitrogens	2
Smiles	Cc1cc(C#N)cc(C)c1Oc(nc(Nc(cc1)ccc1C#N)nc1N)c1Br
InChIKey
InChI	C20H15N6OBr

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Etravirine