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

Formula:C28H27N9O4 Mutagenic:low Tumorigenic:high Reproductive Effective:none 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(Z)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]triazole-4-carboxamide is not a drug-like molecule.
MolName3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(Z)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]triazole-4-carboxamide
MolecularFormulaC28H27N9O4
SmilesNc1nonc1-n1nnc(CN2CCOCC2)c1C(N/N=C\c(cccc1)c1OCc1cccc2ccccc12)=O
InChIInChI=1S/C28H27N9O4/c29-26-27(34-41-33-26)37-25(23(31-35-37)17-36-12-14-39-15-13-36)28(38)32-30-16-20-7-2-4-11-24(20)40-18-21-9-5-8-19-6-1-3-10-22(19)21/h1-11,16H,12-15,17-18H2,(H2,29,33)(H,32,38)
InChIKDEAFUXHLQLOKJV-UHFFFAOYSA-N
TotalMolweight553.581
Molweight553.581
MonoisotopicMass553.218601
CLogP3.8838
CLogS-3.98
H Acceptors13
H Donors2
TotalSurfaceArea422.92
Relative PSA0.3303
PolarSurfaceArea158.81
Druglikeness2.4171
Mutageniclow
Tumorigenichigh
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.4878
Fragments1
Non HAtoms41
NonCHAtoms13
Electronegative Atoms13
Rotatable Bond9
Rings Closures6
Small Rings6
Aromatic Rings5
Aromatic Atoms26
Sp3Atoms9
Symmetricatoms2
Amines1
AlkylAmines1
Aromatic Nitrogens5
BasicNitrogens1
StereoCon

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