2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid

Formula:C19H13N9O6 Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid is not a drug-like molecule.

MolName	2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid
MolecularFormula	C19H13N9O6
Smiles	Nc1nonc1-n1nnc(C(N/N=C\c(cccc2)c2C(O)=O)=O)c1-c(cc1)ccc1[N+]([O-])=O
InChI	InChI=1S/C19H13N9O6/c20-16-17(25-34-24-16)27-15(10-5-7-12(8-6-10)28(32)33)14(22-26-27)18(29)23-21-9-11-3-1-2-4-13(11)19(30)31/h1-9H,(H2,20,24)(H,23,29)(H,30,31)
InChIK	BQFSTLXNXCKISS-UHFFFAOYSA-N
TotalMolweight	463.369
Molweight	463.369
MonoisotopicMass	463.098881
CLogP	2.0091
CLogS	-3.679
H Acceptors	15
H Donors	3
TotalSurfaceArea	336.73
Relative PSA	0.51287
PolarSurfaceArea	220.23
Druglikeness	-3.2195
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.47059
Fragments	1
Non HAtoms	34
NonCHAtoms	15
Electronegative Atoms	15
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	22
Sp3Atoms	2
Symmetricatoms	2
Aromatic Nitrogens	5
AcidicOxygens	2
StereoCon

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1 - 2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid | 2 - 2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid

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