1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide

Formula:C19H13N9O6 Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide is not a drug-like molecule.

MolName	1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
MolecularFormula	C19H13N9O6
Smiles	Nc1nonc1-n1nnc(C(N/N=C\c(cc2)cc3c2OCO3)=O)c1-c(cc1)ccc1[N+]([O-])=O
InChI	InChI=1S/C19H13N9O6/c20-17-18(25-34-24-17)27-16(11-2-4-12(5-3-11)28(30)31)15(22-26-27)19(29)23-21-8-10-1-6-13-14(7-10)33-9-32-13/h1-8H,9H2,(H2,20,24)(H,23,29)
InChIK	VBKQKJKMIJKVIQ-UHFFFAOYSA-N
TotalMolweight	463.369
Molweight	463.369
MonoisotopicMass	463.098881
CLogP	2.6354
CLogS	-4.377
H Acceptors	15
H Donors	2
TotalSurfaceArea	332.89
Relative PSA	0.50035
PolarSurfaceArea	201.39
Druglikeness	-3.1839
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.5
Fragments	1
Non HAtoms	34
NonCHAtoms	15
Electronegative Atoms	15
Rotatable Bond	6
Rings Closures	5
Small Rings	5
Aromatic Rings	4
Aromatic Atoms	22
Sp3Atoms	4
Symmetricatoms	2
Aromatic Nitrogens	5
AcidicOxygens	1
StereoCon

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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide

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