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

Formula:C28H27N9O4 Mutagenic:low Tumorigenic:high Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(Z)-[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]triazole-4-carboxamide is not a drug-like molecule.
MolName1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(Z)-[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]triazole-4-carboxamide
MolecularFormulaC28H27N9O4
SmilesNc1nonc1-n1nnc(C(N/N=C\c2cc(OCc3cccc4ccccc34)ccc2)=O)c1CN1CCOCC1
InChIInChI=1S/C28H27N9O4/c29-26-27(34-41-33-26)37-24(17-36-11-13-39-14-12-36)25(31-35-37)28(38)32-30-16-19-5-3-9-22(15-19)40-18-21-8-4-7-20-6-1-2-10-23(20)21/h1-10,15-16H,11-14,17-18H2,(H2,29,33)(H,32,38)
InChIKISHBWSBOSKGGJW-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 Index0.5122
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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