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1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-[(4-fluorophenoxy)methyl]triazole-4-carboxamide

Formula:C21H18N9O5F Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-[(4-fluorophenoxy)methyl]triazole-4-carboxamide is not a drug-like molecule.
MolName1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-[(4-fluorophenoxy)methyl]triazole-4-carboxamide
MolecularFormulaC21H18N9O5F
SmilesNC(COc1ccc(/C=N\NC(c2c(COc(cc3)ccc3F)n(-c3nonc3N)nn2)=O)cc1)=O
InChIInChI=1S/C21H18FN9O5/c22-13-3-7-15(8-4-13)34-10-16-18(26-30-31(16)20-19(24)28-36-29-20)21(33)27-25-9-12-1-5-14(6-2-12)35-11-17(23)32/h1-9H,10-11H2,(H2,23,32)(H2,24,28)(H,27,33)
InChIKBOYHRSQNJVJYAT-UHFFFAOYSA-N
TotalMolweight495.43
Molweight495.43
MonoisotopicMass495.141494
CLogP1.8605
CLogS-2.976
H Acceptors14
H Donors3
TotalSurfaceArea369.1
Relative PSA0.44554
PolarSurfaceArea198.66
Druglikeness0.89001
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.58333
Fragments1
Non HAtoms36
NonCHAtoms15
Electronegative Atoms15
Rotatable Bond10
Rings Closures4
Small Rings4
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms4
Symmetricatoms4
Amides1
Aromatic Nitrogens5
StereoCon

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