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

Formula:C25H27N9O3Cl Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-5-(piperidin-1-ium-1-ylmethyl)triazole-4-carboxamide is not a drug-like molecule.
MolName1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-5-(piperidin-1-ium-1-ylmethyl)triazole-4-carboxamide
MolecularFormulaC25H27N9O3Cl
SmilesNc1nonc1-n1nnc(C(N/N=C\c(cc2)ccc2OCc2cccc(Cl)c2)=O)c1C[NH+]1CCCCC1
InChIInChI=1S/C25H26ClN9O3/c26-19-6-4-5-18(13-19)16-37-20-9-7-17(8-10-20)14-28-30-25(36)22-21(15-34-11-2-1-3-12-34)35(33-29-22)24-23(27)31-38-32-24/h4-10,13-14H,1-3,11-12,15-16H2,(H2,27,31)(H,30,36)/p+1
InChIKKVDIZLAAVIJWGR-UHFFFAOYSA-O
TotalMolweight537.002
Molweight537.002
MonoisotopicMass536.192538
CLogP2.3497
CLogS-3.999
H Acceptors12
H Donors3
TotalSurfaceArea421.54
Relative PSA0.34096
PolarSurfaceArea150.78
Druglikeness-1.4561
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.55263
Fragments1
Non HAtoms38
NonCHAtoms13
Electronegative Atoms13
Rotatable Bond9
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms9
Symmetricatoms4
Amines1
AlkylAmines1
Aromatic Nitrogens5
BasicNitrogens1
StereoCon

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