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

Formula:C19H12N9O6Cl Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]triazole-4-carboxamide is not a drug-like molecule.
MolName1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]triazole-4-carboxamide
MolecularFormulaC19H12N9O6Cl
SmilesNc1nonc1-n1nnc(C(N/N=C\c(cc2)cc([N+]([O-])=O)c2Cl)=O)c1-c(cc1)cc2c1OCO2
InChIInChI=1S/C19H12ClN9O6/c20-11-3-1-9(5-12(11)29(31)32)7-22-24-19(30)15-16(10-2-4-13-14(6-10)34-8-33-13)28(27-23-15)18-17(21)25-35-26-18/h1-7H,8H2,(H2,21,25)(H,24,30)
InChIKNCYYJGMDFODYMI-UHFFFAOYSA-N
TotalMolweight497.814
Molweight497.814
MonoisotopicMass497.059908
CLogP3.2414
CLogS-5.113
H Acceptors15
H Donors2
TotalSurfaceArea348.31
Relative PSA0.47819
PolarSurfaceArea201.39
Druglikeness-3.1438
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.45714
Fragments1
Non HAtoms35
NonCHAtoms16
Electronegative Atoms16
Rotatable Bond6
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms4
Aromatic Nitrogens5
AcidicOxygens1
StereoCon

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