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[2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate

Formula:C29H24N9O4Br Mutagenic:high Tumorigenic:none Reproductive Effective:none [2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate is not a drug-like molecule.
MolName[2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate
MolecularFormulaC29H24N9O4Br
SmilesNc1nonc1-n1nnc(C(N/N=C\c(cc(cc2)Br)c2OC(c2ccccc2)=O)=O)c1CN(CCC1)c2c1cccc2
InChIInChI=1S/C29H24BrN9O4/c30-21-12-13-24(42-29(41)19-8-2-1-3-9-19)20(15-21)16-32-34-28(40)25-23(39(37-33-25)27-26(31)35-43-36-27)17-38-14-6-10-18-7-4-5-11-22(18)38/h1-5,7-9,11-13,15-16H,6,10,14,17H2,(H2,31,35)(H,34,40)
InChIKDGRVXBPVNCCRPJ-UHFFFAOYSA-N
TotalMolweight642.473
Molweight642.473
MonoisotopicMass641.113462
CLogP5.699
CLogS-5.734
H Acceptors13
H Donors2
TotalSurfaceArea446.94
Relative PSA0.31935
PolarSurfaceArea166.65
Druglikeness0.47126
Mutagenichigh
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.46512
Fragments1
Non HAtoms43
NonCHAtoms14
Electronegative Atoms14
Rotatable Bond9
Rings Closures6
Small Rings6
Aromatic Rings5
Aromatic Atoms28
Sp3Atoms6
Symmetricatoms2
Amines1
Aromatic Amines1
Aromatic Nitrogens5
StereoCon

Request More Details | [2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate


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