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2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid

Formula:C21H18N10O5 Mutagenic:high Tumorigenic:low Reproductive Effective:none 2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid is not a drug-like molecule.
MolName2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid
MolecularFormulaC21H18N10O5
SmilesNC(c(cccc1)c1NCc1c(C(N/N=C\c(cccc2)c2C(O)=O)=O)nnn1-c1nonc1N)=O
InChIInChI=1S/C21H18N10O5/c22-17-19(29-36-28-17)31-15(10-24-14-8-4-3-7-13(14)18(23)32)16(26-30-31)20(33)27-25-9-11-5-1-2-6-12(11)21(34)35/h1-9,24H,10H2,(H2,22,28)(H2,23,32)(H,27,33)(H,34,35)
InChIKTXAGUNCBFLWGIG-UHFFFAOYSA-N
TotalMolweight490.439
Molweight490.439
MonoisotopicMass490.146165
CLogP1.3869
CLogS-2.937
H Acceptors15
H Donors5
TotalSurfaceArea364.55
Relative PSA0.49938
PolarSurfaceArea229.53
Druglikeness2.6123
Mutagenichigh
Tumorigeniclow
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.44444
Fragments1
Non HAtoms36
NonCHAtoms15
Electronegative Atoms15
Rotatable Bond9
Rings Closures4
Small Rings4
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms2
Amides1
Amines1
Aromatic Amines1
Aromatic Nitrogens5
AcidicOxygens1
StereoCon

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