3-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine

Formula:C10H9N7O4 Mutagenic:none Tumorigenic:none Reproductive Effective:low 3-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine is not a drug-like molecule.

MolName	3-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
MolecularFormula	C10H9N7O4
Smiles	Nn1c(N/N=C\c(cc2OCOc2c2)c2[N+]([O-])=O)nnc1
InChI	InChI=1S/C10H9N7O4/c11-16-4-13-15-10(16)14-12-3-6-1-8-9(21-5-20-8)2-7(6)17(18)19/h1-4H,5,11H2,(H,14,15)
InChIK	ROMYPADPDOVCQK-UHFFFAOYSA-N
TotalMolweight	291.226
Molweight	291.226
MonoisotopicMass	291.071603
CLogP	2.2891
CLogS	-5.925
H Acceptors	11
H Donors	2
TotalSurfaceArea	208.41
Relative PSA	0.56365
PolarSurfaceArea	145.4
Druglikeness	-3.4161
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.52381
Fragments	1
Non HAtoms	21
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	5
Aromatic Nitrogens	3
BasicNitrogens	1
AcidicOxygens	1
StereoCon

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