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3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide

Formula:C24H23N9O4BrF Mutagenic:high Tumorigenic:none Reproductive Effective:none 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide is not a drug-like molecule.
MolName3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
MolecularFormulaC24H23N9O4BrF
SmilesNc1nonc1-n1nnc(CN2CCOCC2)c1C(N/N=C\c(cc(cc1)Br)c1OCc1cc(F)ccc1)=O
InChIInChI=1S/C24H23BrFN9O4/c25-17-4-5-20(38-14-15-2-1-3-18(26)10-15)16(11-17)12-28-30-24(36)21-19(13-34-6-8-37-9-7-34)29-33-35(21)23-22(27)31-39-32-23/h1-5,10-12H,6-9,13-14H2,(H2,27,31)(H,30,36)
InChIKGBQFFDUSMMOXOE-UHFFFAOYSA-N
TotalMolweight600.408
Molweight600.408
MonoisotopicMass599.10404
CLogP3.5154
CLogS-3.522
H Acceptors13
H Donors2
TotalSurfaceArea413.3
Relative PSA0.33799
PolarSurfaceArea158.81
Druglikeness-0.71288
Mutagenichigh
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.48718
Fragments1
Non HAtoms39
NonCHAtoms15
Electronegative Atoms15
Rotatable Bond9
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms9
Symmetricatoms2
Amines1
AlkylAmines1
Aromatic Nitrogens5
BasicNitrogens1
StereoCon

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