[3-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate

Formula:C27H29N9O6 Mutagenic:high Tumorigenic:high Reproductive Effective:high [3-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate is not a drug-like molecule.

MolName	[3-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
MolecularFormula	C27H29N9O6
Smiles	[O-][N+](c1cc(C(Oc2cc(/C=N\Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)ccc2)=O)cc([N+]([O-])=O)c1)=O
InChI	InChI=1S/C27H29N9O6/c37-24(20-15-21(35(38)39)17-22(16-20)36(40)41)42-23-9-7-8-19(14-23)18-28-32-25-29-26(33-10-3-1-4-11-33)31-27(30-25)34-12-5-2-6-13-34/h7-9,14-18H,1-6,10-13H2,(H,29,30,31,32)
InChIK	UHPDWELUOUKDPA-UHFFFAOYSA-N
TotalMolweight	575.584
Molweight	575.584
MonoisotopicMass	575.224081
CLogP	5.0046
CLogS	-7.709
H Acceptors	15
H Donors	1
TotalSurfaceArea	431.57
Relative PSA	0.34029
PolarSurfaceArea	187.48
Druglikeness	-2.9029
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.47619
Fragments	1
Non HAtoms	42
NonCHAtoms	15
Electronegative Atoms	15
Rotatable Bond	10
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	13
Symmetricatoms	15
Aromatic Nitrogens	3
BasicNitrogens	3
AcidicOxygens	2
StereoCon

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1 - [3-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate | 2 - [3-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate

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