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

Formula:C25H24N9O4Br Mutagenic:none Tumorigenic:none Reproductive Effective:none [2-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-5-bromophenyl] benzoate is not a drug-like molecule.
MolName[2-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-5-bromophenyl] benzoate
MolecularFormulaC25H24N9O4Br
SmilesNc1nonc1-n1nnc(CN2CCCCC2)c1C(N/N=C\c(ccc(Br)c1)c1OC(c1ccccc1)=O)=O
InChIInChI=1S/C25H24BrN9O4/c26-18-10-9-17(20(13-18)38-25(37)16-7-3-1-4-8-16)14-28-30-24(36)21-19(15-34-11-5-2-6-12-34)29-33-35(21)23-22(27)31-39-32-23/h1,3-4,7-10,13-14H,2,5-6,11-12,15H2,(H2,27,31)(H,30,36)
InChIKDMECFCLWVREWII-UHFFFAOYSA-N
TotalMolweight594.429
Molweight594.429
MonoisotopicMass593.113462
CLogP4.661
CLogS-4.226
H Acceptors13
H Donors2
TotalSurfaceArea414.7
Relative PSA0.34418
PolarSurfaceArea166.65
Druglikeness-0.26098
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.48718
Fragments1
Non HAtoms39
NonCHAtoms14
Electronegative Atoms14
Rotatable Bond9
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms8
Symmetricatoms4
Amines1
AlkylAmines1
Aromatic Nitrogens5
BasicNitrogens1
StereoCon

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