4-(4-benzylpiperazin-1-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

Formula:C23H23N8O3F3 Mutagenic:high Tumorigenic:none Reproductive Effective:none 4-(4-benzylpiperazin-1-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine is not a drug-like molecule.

MolName	4-(4-benzylpiperazin-1-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
MolecularFormula	C23H23N8O3F3
Smiles	[O-][N+](c1ccc(/C=N\Nc2nc(OCC(F)(F)F)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1)=O
InChI	InChI=1S/C23H23F3N8O3/c24-23(25,26)16-37-22-29-20(31-27-14-17-6-8-19(9-7-17)34(35)36)28-21(30-22)33-12-10-32(11-13-33)15-18-4-2-1-3-5-18/h1-9,14H,10-13,15-16H2,(H,28,29,30,31)
InChIK	KZXGBYYCIBRQMD-UHFFFAOYSA-N
TotalMolweight	516.483
Molweight	516.483
MonoisotopicMass	516.184521
CLogP	4.4315
CLogS	-5.781
H Acceptors	11
H Donors	1
TotalSurfaceArea	378.07
Relative PSA	0.27349
PolarSurfaceArea	124.59
Druglikeness	-5.0201
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.56757
Fragments	1
Non HAtoms	37
NonCHAtoms	14
Electronegative Atoms	14
Rotatable Bond	10
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	10
Symmetricatoms	8
Amines	1
AlkylAmines	1
Aromatic Nitrogens	3
BasicNitrogens	1
AcidicOxygens	1
StereoCon

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1 - 4-(4-benzylpiperazin-1-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine | 2 - 4-(4-benzylpiperazin-1-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

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