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1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide

Formula:C26H22N9O3Cl Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide is not a drug-like molecule.
MolName1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide
MolecularFormulaC26H22N9O3Cl
SmilesNc1nonc1-n1nnc(C(N/N=C\c2cccc(OCc(cc3)ccc3Cl)c2)=O)c1CNc1ccccc1
InChIInChI=1S/C26H22ClN9O3/c27-19-11-9-17(10-12-19)16-38-21-8-4-5-18(13-21)14-30-32-26(37)23-22(15-29-20-6-2-1-3-7-20)36(35-31-23)25-24(28)33-39-34-25/h1-14,29H,15-16H2,(H2,28,33)(H,32,37)
InChIKYVJQEUFITASMIQ-UHFFFAOYSA-N
TotalMolweight543.974
Molweight543.974
MonoisotopicMass543.153413
CLogP4.7686
CLogS-4.912
H Acceptors12
H Donors3
TotalSurfaceArea413.12
Relative PSA0.33308
PolarSurfaceArea158.37
Druglikeness2.193
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.5641
Fragments1
Non HAtoms39
NonCHAtoms13
Electronegative Atoms13
Rotatable Bond10
Rings Closures5
Small Rings5
Aromatic Rings5
Aromatic Atoms28
Sp3Atoms3
Symmetricatoms4
Amines1
Aromatic Amines1
Aromatic Nitrogens5
StereoCon

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