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1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]triazole-4-carboxamide

Formula:C31H27N11O2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]triazole-4-carboxamide is not a drug-like molecule.
MolName1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]triazole-4-carboxamide
MolecularFormulaC31H27N11O2
SmilesNc1nonc1-n1nnc(C(N/N=C\c2cn(-c3ccccc3)nc2-c2ccccc2)=O)c1CN(CCC1)c2c1cccc2
InChIInChI=1S/C31H27N11O2/c32-29-30(38-44-37-29)42-26(20-40-17-9-13-21-10-7-8-16-25(21)40)28(34-39-42)31(43)35-33-18-23-19-41(24-14-5-2-6-15-24)36-27(23)22-11-3-1-4-12-22/h1-8,10-12,14-16,18-19H,9,13,17,20H2,(H2,32,37)(H,35,43)
InChIKSTJRMJBAOGKHKE-UHFFFAOYSA-N
TotalMolweight585.63
Molweight585.63
MonoisotopicMass585.234919
CLogP4.4623
CLogS-4.943
H Acceptors13
H Donors2
TotalSurfaceArea448.28
Relative PSA0.30679
PolarSurfaceArea158.17
Druglikeness3.0803
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.43182
Fragments1
Non HAtoms44
NonCHAtoms13
Electronegative Atoms13
Rotatable Bond8
Rings Closures7
Small Rings7
Aromatic Rings6
Aromatic Atoms33
Sp3Atoms5
Symmetricatoms4
Amines1
Aromatic Amines1
Aromatic Nitrogens7
StereoCon

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