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

Formula:C24H25N8O3F3 Mutagenic:high Tumorigenic:none Reproductive Effective:none 4-(4-benzylpiperazin-1-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-amine is not a drug-like molecule.

MolName	4-(4-benzylpiperazin-1-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-amine
MolecularFormula	C24H25N8O3F3
Smiles	[O-][N+](c1ccc(/C=N\Nc2nc(OCCC(F)(F)F)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1)=O
InChI	InChI=1S/C24H25F3N8O3/c25-24(26,27)10-15-38-23-30-21(32-28-16-18-6-8-20(9-7-18)35(36)37)29-22(31-23)34-13-11-33(12-14-34)17-19-4-2-1-3-5-19/h1-9,16H,10-15,17H2,(H,29,30,31,32)
InChIK	GPHDIIUBYXADKS-UHFFFAOYSA-N
TotalMolweight	530.51
Molweight	530.51
MonoisotopicMass	530.200171
CLogP	4.8859
CLogS	-6.051
H Acceptors	11
H Donors	1
TotalSurfaceArea	391.83
Relative PSA	0.26389
PolarSurfaceArea	124.59
Druglikeness	-10.713
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.55263
Fragments	1
Non HAtoms	38
NonCHAtoms	14
Electronegative Atoms	14
Rotatable Bond	11
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	11
Symmetricatoms	8
Amines	1
AlkylAmines	1
Aromatic Nitrogens	3
BasicNitrogens	1
AcidicOxygens	1
StereoCon

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