2-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine

Formula:C22H16N9O4Cl Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine is not a drug-like molecule.

MolName	2-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
MolecularFormula	C22H16N9O4Cl
Smiles	[O-][N+](c(cc1)ccc1Nc1nc(Nc2ccccc2)nc(N/N=C\c(cc2)cc([N+]([O-])=O)c2Cl)n1)=O
InChI	InChI=1S/C22H16ClN9O4/c23-18-11-6-14(12-19(18)32(35)36)13-24-30-22-28-20(25-15-4-2-1-3-5-15)27-21(29-22)26-16-7-9-17(10-8-16)31(33)34/h1-13H,(H3,25,26,27,28,29,30)
InChIK	GYALLKFXWWGHRC-UHFFFAOYSA-N
TotalMolweight	505.881
Molweight	505.881
MonoisotopicMass	505.101378
CLogP	5.5749
CLogS	-8.147
H Acceptors	13
H Donors	3
TotalSurfaceArea	370.72
Relative PSA	0.37667
PolarSurfaceArea	178.76
Druglikeness	-2.9201
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.5
Fragments	1
Non HAtoms	36
NonCHAtoms	14
Electronegative Atoms	14
Rotatable Bond	9
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	24
Sp3Atoms	2
Symmetricatoms	4
Aromatic Nitrogens	3
BasicNitrogens	3
AcidicOxygens	2
StereoCon

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1 - 2-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine | 2 - 2-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine

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