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3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)pyrazol-4-yl]methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide

Formula:C28H27N11O2BrCl Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)pyrazol-4-yl]methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide is not a drug-like molecule.
MolName3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)pyrazol-4-yl]methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide
MolecularFormulaC28H27N11O2BrCl
SmilesNc1nonc1-n1nnc(CN2CCCCC2)c1C(N/N=C\c1cn(Cc(cc2)ccc2Br)nc1-c(cc1)ccc1Cl)=O
InChIInChI=1S/C28H27BrClN11O2/c29-21-8-4-18(5-9-21)15-40-16-20(24(35-40)19-6-10-22(30)11-7-19)14-32-34-28(42)25-23(17-39-12-2-1-3-13-39)33-38-41(25)27-26(31)36-43-37-27/h4-11,14,16H,1-3,12-13,15,17H2,(H2,31,36)(H,34,42)
InChIKGQLJUYVNDGJKOF-UHFFFAOYSA-N
TotalMolweight664.954
Molweight664.954
MonoisotopicMass663.122107
CLogP5.0065
CLogS-4.827
H Acceptors13
H Donors2
TotalSurfaceArea463.85
Relative PSA0.2965
PolarSurfaceArea158.17
Druglikeness0.57813
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.46512
Fragments1
Non HAtoms43
NonCHAtoms15
Electronegative Atoms15
Rotatable Bond9
Rings Closures6
Small Rings6
Aromatic Rings5
Aromatic Atoms27
Sp3Atoms8
Symmetricatoms6
Amines1
AlkylAmines1
Aromatic Nitrogens7
BasicNitrogens1
StereoCon

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