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

Formula:C29H28N9O3Cl Mutagenic:low Tumorigenic:high Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide is not a drug-like molecule.
MolName1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide
MolecularFormulaC29H28N9O3Cl
SmilesNc1nonc1-n1nnc(C(N/N=C\c(cc(cc2)Cl)c2OCc2cccc3ccccc23)=O)c1CN1CCCCC1
InChIInChI=1S/C29H28ClN9O3/c30-22-11-12-25(41-18-20-9-6-8-19-7-2-3-10-23(19)20)21(15-22)16-32-34-29(40)26-24(17-38-13-4-1-5-14-38)39(37-33-26)28-27(31)35-42-36-28/h2-3,6-12,15-16H,1,4-5,13-14,17-18H2,(H2,31,35)(H,34,40)
InChIKHYRDCLDSZKFATM-UHFFFAOYSA-N
TotalMolweight586.054
Molweight586.054
MonoisotopicMass585.200363
CLogP5.6538
CLogS-5.605
H Acceptors12
H Donors2
TotalSurfaceArea442.1
Relative PSA0.29335
PolarSurfaceArea149.58
Druglikeness1.5558
Mutageniclow
Tumorigenichigh
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.47619
Fragments1
Non HAtoms42
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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