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1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide

Formula:C19H12N10O8 Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide is not a drug-like molecule.
MolName1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
MolecularFormulaC19H12N10O8
SmilesNc1nonc1-n1nnc(C(N/N=C\c(cc2OCOc2c2)c2[N+]([O-])=O)=O)c1-c(cc1)ccc1[N+]([O-])=O
InChIInChI=1S/C19H12N10O8/c20-17-18(25-37-24-17)27-16(9-1-3-11(4-2-9)28(31)32)15(22-26-27)19(30)23-21-7-10-5-13-14(36-8-35-13)6-12(10)29(33)34/h1-7H,8H2,(H2,20,24)(H,23,30)
InChIKVKJUYPCBKZXWCR-UHFFFAOYSA-N
TotalMolweight508.366
Molweight508.366
MonoisotopicMass508.08396
CLogP1.7138
CLogS-4.837
H Acceptors18
H Donors2
TotalSurfaceArea356.56
Relative PSA0.55245
PolarSurfaceArea247.21
Druglikeness-3.1839
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.45946
Fragments1
Non HAtoms37
NonCHAtoms18
Electronegative Atoms18
Rotatable Bond7
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms5
Symmetricatoms2
Aromatic Nitrogens5
AcidicOxygens2
StereoCon

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