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1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide

Formula:C23H20N9O4Br Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide is not a drug-like molecule.
MolName1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazole-4-carboxamide
MolecularFormulaC23H20N9O4Br
SmilesNc1nonc1-n1nnc(C(N/N=C\c(cc2OCOc2c2)c2Br)=O)c1CN(CCC1)c2c1cccc2
InChIInChI=1S/C23H20BrN9O4/c24-15-9-19-18(35-12-36-19)8-14(15)10-26-28-23(34)20-17(33(31-27-20)22-21(25)29-37-30-22)11-32-7-3-5-13-4-1-2-6-16(13)32/h1-2,4,6,8-10H,3,5,7,11-12H2,(H2,25,29)(H,28,34)
InChIKKOGSRABPDINPQR-UHFFFAOYSA-N
TotalMolweight566.375
Molweight566.375
MonoisotopicMass565.082162
CLogP4.3799
CLogS-4.975
H Acceptors13
H Donors2
TotalSurfaceArea379.69
Relative PSA0.36791
PolarSurfaceArea158.81
Druglikeness0.59018
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.45946
Fragments1
Non HAtoms37
NonCHAtoms14
Electronegative Atoms14
Rotatable Bond6
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms8
Amines1
Aromatic Amines1
Aromatic Nitrogens5
StereoCon

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