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1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]triazole-4-carboxamide

Formula:C20H18N10O4 Mutagenic:high Tumorigenic:low Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]triazole-4-carboxamide is not a drug-like molecule.
MolName1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]triazole-4-carboxamide
MolecularFormulaC20H18N10O4
SmilesNC(c(cccc1)c1NCc1c(C(N/N=C\c2cc(O)ccc2)=O)nnn1-c1nonc1N)=O
InChIInChI=1S/C20H18N10O4/c21-17-19(28-34-27-17)30-15(10-23-14-7-2-1-6-13(14)18(22)32)16(25-29-30)20(33)26-24-9-11-4-3-5-12(31)8-11/h1-9,23,31H,10H2,(H2,21,27)(H2,22,32)(H,26,33)
InChIKBASQSZMRTZGQBH-UHFFFAOYSA-N
TotalMolweight462.429
Molweight462.429
MonoisotopicMass462.15125
CLogP1.5561
CLogS-2.628
H Acceptors14
H Donors5
TotalSurfaceArea346.8
Relative PSA0.48734
PolarSurfaceArea212.46
Druglikeness2.7439
Mutagenichigh
Tumorigeniclow
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.47059
Fragments1
Non HAtoms34
NonCHAtoms14
Electronegative Atoms14
Rotatable Bond8
Rings Closures4
Small Rings4
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms2
Amides1
Amines1
Aromatic Amines1
Aromatic Nitrogens5
StereoCon

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