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

Formula:C23H17N10O5Cl Mutagenic:high Tumorigenic:high Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-[5-(5-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]triazole-4-carboxamide is not a drug-like molecule.
MolName1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-[5-(5-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]triazole-4-carboxamide
MolecularFormulaC23H17N10O5Cl
SmilesNc1nonc1-n1nnc(C(N/N=C\c2ccc(-c(cc(cc3)Cl)c3[N+]([O-])=O)o2)=O)c1CNc1ccccc1
InChIInChI=1S/C23H17ClN10O5/c24-13-6-8-17(34(36)37)16(10-13)19-9-7-15(38-19)11-27-29-23(35)20-18(12-26-14-4-2-1-3-5-14)33(32-28-20)22-21(25)30-39-31-22/h1-11,26H,12H2,(H2,25,30)(H,29,35)
InChIKJFOYILFIHLHFKL-UHFFFAOYSA-N
TotalMolweight548.906
Molweight548.906
MonoisotopicMass548.107192
CLogP3.4378
CLogS-5.491
H Acceptors15
H Donors3
TotalSurfaceArea402.72
Relative PSA0.42742
PolarSurfaceArea208.1
Druglikeness-0.84236
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.48718
Fragments1
Non HAtoms39
NonCHAtoms16
Electronegative Atoms16
Rotatable Bond9
Rings Closures5
Small Rings5
Aromatic Rings5
Aromatic Atoms27
Sp3Atoms2
Symmetricatoms2
Amines1
Aromatic Amines1
Aromatic Nitrogens5
AcidicOxygens1
StereoCon

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