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

Formula:C25H28N9O3 Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methylideneamino]-5-(piperidin-1-ium-1-ylmethyl)triazole-4-carboxamide
MolecularFormulaC25H28N9O3
SmilesNc1nonc1-n1nnc(C(N/N=C\c(cc2)ccc2OCc2ccccc2)=O)c1C[NH+]1CCCCC1
InChIInChI=1S/C25H27N9O3/c26-23-24(31-37-30-23)34-21(16-33-13-5-2-6-14-33)22(28-32-34)25(35)29-27-15-18-9-11-20(12-10-18)36-17-19-7-3-1-4-8-19/h1,3-4,7-12,15H,2,5-6,13-14,16-17H2,(H2,26,30)(H,29,35)/p+1
InChIKJRRPKIZDOAZJBT-UHFFFAOYSA-O
TotalMolweight502.557
Molweight502.557
MonoisotopicMass502.231511
CLogP1.7437
CLogS-3.263
H Acceptors12
H Donors3
TotalSurfaceArea406.12
Relative PSA0.35391
PolarSurfaceArea150.78
Druglikeness-1.5021
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.56757
Fragments1
Non HAtoms37
NonCHAtoms12
Electronegative Atoms12
Rotatable Bond9
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms9
Symmetricatoms6
Amines1
AlkylAmines1
Aromatic Nitrogens5
BasicNitrogens1
StereoCon

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