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1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-ium-1-yl)methyl]-N-[(Z)-furan-3-ylmethylideneamino]triazole-4-carboxamide

Formula:C23H26N9O3 Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-ium-1-yl)methyl]-N-[(Z)-furan-3-ylmethylideneamino]triazole-4-carboxamide is not a drug-like molecule.
MolName1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-ium-1-yl)methyl]-N-[(Z)-furan-3-ylmethylideneamino]triazole-4-carboxamide
MolecularFormulaC23H26N9O3
SmilesNc1nonc1-n1nnc(C(N/N=C\c2cocc2)=O)c1C[NH+]1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H25N9O3/c24-21-22(29-35-28-21)32-19(20(26-30-32)23(33)27-25-13-18-8-11-34-15-18)14-31-9-6-17(7-10-31)12-16-4-2-1-3-5-16/h1-5,8,11,13,15,17H,6-7,9-10,12,14H2,(H2,24,28)(H,27,33)/p+1
InChIKIUEZFLABKDDBBH-UHFFFAOYSA-O
TotalMolweight476.519
Molweight476.519
MonoisotopicMass476.215861
CLogP1.2415
CLogS-2.875
H Acceptors12
H Donors3
TotalSurfaceArea384.55
Relative PSA0.38445
PolarSurfaceArea154.69
Druglikeness1.6419
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.54286
Fragments1
Non HAtoms35
NonCHAtoms12
Electronegative Atoms12
Rotatable Bond8
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms21
Sp3Atoms8
Symmetricatoms4
Amines1
AlkylAmines1
Aromatic Nitrogens5
BasicNitrogens1
StereoCon

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