N,4-bis[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazol-3-amine

Formula:C18H12N8O8 Mutagenic:none Tumorigenic:none Reproductive Effective:low N,4-bis[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazol-3-amine is not a drug-like molecule.

MolName	N,4-bis[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazol-3-amine
MolecularFormula	C18H12N8O8
Smiles	[O-][N+](c1c(/C=N\Nc2nncn2/N=C\c(cc2OCOc2c2)c2[N+]([O-])=O)cc2OCOc2c1)=O
InChI	InChI=1S/C18H12N8O8/c27-25(28)12-3-16-14(31-8-33-16)1-10(12)5-19-22-18-23-20-7-24(18)21-6-11-2-15-17(34-9-32-15)4-13(11)26(29)30/h1-7H,8-9H2,(H,22,23)
InChIK	OXZUNDAOMXCEGW-UHFFFAOYSA-N
TotalMolweight	468.341
Molweight	468.341
MonoisotopicMass	468.077812
CLogP	3.2552
CLogS	-8.456
H Acceptors	16
H Donors	1
TotalSurfaceArea	328.34
Relative PSA	0.49988
PolarSurfaceArea	196.02
Druglikeness	-0.91569
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.5
Fragments	1
Non HAtoms	34
NonCHAtoms	16
Electronegative Atoms	16
Rotatable Bond	7
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	8
Aromatic Nitrogens	3
BasicNitrogens	1
AcidicOxygens	2
StereoCon

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