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

Formula:C24H23N9O3BrF 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-(pyrrolidin-1-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-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
MolecularFormulaC24H23N9O3BrF
SmilesNc1nonc1-n1nnc(CN2CCCC2)c1C(N/N=C\c(cc(cc1)Br)c1OCc1cc(F)ccc1)=O
InChIInChI=1S/C24H23BrFN9O3/c25-17-6-7-20(37-14-15-4-3-5-18(26)10-15)16(11-17)12-28-30-24(36)21-19(13-34-8-1-2-9-34)29-33-35(21)23-22(27)31-38-32-23/h3-7,10-12H,1-2,8-9,13-14H2,(H2,27,31)(H,30,36)
InChIKNLYQFRAIUINQNQ-UHFFFAOYSA-N
TotalMolweight584.409
Molweight584.409
MonoisotopicMass583.109125
CLogP4.3374
CLogS-4.141
H Acceptors12
H Donors2
TotalSurfaceArea403.3
Relative PSA0.32157
PolarSurfaceArea149.58
Druglikeness-0.15892
Mutagenichigh
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.47368
Fragments1
Non HAtoms38
NonCHAtoms14
Electronegative Atoms14
Rotatable Bond9
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms8
Symmetricatoms2
Amines1
AlkylAmines1
Aromatic Nitrogens5
BasicNitrogens1
StereoCon

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