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1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide

Formula:C22H18N9O2F3 Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide is not a drug-like molecule.
MolName1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide
MolecularFormulaC22H18N9O2F3
SmilesNc1nonc1-n1nnc(C(N/N=C\c2cccc(C(F)(F)F)c2)=O)c1CN(CC1)c2c1cccc2
InChIInChI=1S/C22H18F3N9O2/c23-22(24,25)15-6-3-4-13(10-15)11-27-29-21(35)18-17(34(32-28-18)20-19(26)30-36-31-20)12-33-9-8-14-5-1-2-7-16(14)33/h1-7,10-11H,8-9,12H2,(H2,26,30)(H,29,35)
InChIKMZTHWRODEZCYGW-UHFFFAOYSA-N
TotalMolweight497.44
Molweight497.44
MonoisotopicMass497.153555
CLogP4.0496
CLogS-3.938
H Acceptors11
H Donors2
TotalSurfaceArea356.5
Relative PSA0.33574
PolarSurfaceArea140.35
Druglikeness-3.7842
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.47222
Fragments1
Non HAtoms36
NonCHAtoms14
Electronegative Atoms14
Rotatable Bond7
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms5
Symmetricatoms2
Amines1
Aromatic Amines1
Aromatic Nitrogens5
StereoCon

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