4-N-(4-nitrophenyl)-2-N-[(Z)-(3-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

Formula:C20H19N9O4 Mutagenic:high Tumorigenic:none Reproductive Effective:none 4-N-(4-nitrophenyl)-2-N-[(Z)-(3-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is not a drug-like molecule.

MolName	4-N-(4-nitrophenyl)-2-N-[(Z)-(3-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
MolecularFormula	C20H19N9O4
Smiles	[O-][N+](c(cc1)ccc1Nc1nc(N/N=C\c2cccc([N+]([O-])=O)c2)nc(N2CCCC2)n1)=O
InChI	InChI=1S/C20H19N9O4/c30-28(31)16-8-6-15(7-9-16)22-18-23-19(25-20(24-18)27-10-1-2-11-27)26-21-13-14-4-3-5-17(12-14)29(32)33/h3-9,12-13H,1-2,10-11H2,(H2,22,23,24,25,26)
InChIK	WPNNLNVEILICRN-UHFFFAOYSA-N
TotalMolweight	449.43
Molweight	449.43
MonoisotopicMass	449.156001
CLogP	3.9295
CLogS	-6.555
H Acceptors	13
H Donors	2
TotalSurfaceArea	335.92
Relative PSA	0.39215
PolarSurfaceArea	169.97
Druglikeness	-0.9635
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.54545
Fragments	1
Non HAtoms	33
NonCHAtoms	13
Electronegative Atoms	13
Rotatable Bond	8
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	6
Symmetricatoms	4
Aromatic Nitrogens	3
BasicNitrogens	3
AcidicOxygens	2
StereoCon

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1 - 4-N-(4-nitrophenyl)-2-N-[(Z)-(3-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine | 2 - 4-N-(4-nitrophenyl)-2-N-[(Z)-(3-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

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