2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]acetamide
Formula:C20H16N8O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]acetamide is not a drug-like molecule.
| MolName | 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]acetamide |
| MolecularFormula | C20H16N8O3 |
| Smiles | Nc1nonc1-c1nc(cccc2)c2n1CC(N/N=C\c(cccc1)c1OCC#N)=O |
| InChI | InChI=1S/C20H16N8O3/c21-9-10-30-16-8-4-1-5-13(16)11-23-25-17(29)12-28-15-7-3-2-6-14(15)24-20(28)18-19(22)27-31-26-18/h1-8,11H,10,12H2,(H2,22,27)(H,25,29) |
| InChIK | MVPMWXKASVQGAP-UHFFFAOYSA-N |
| TotalMolweight | 416.4 |
| Molweight | 416.4 |
| MonoisotopicMass | 416.134537 |
| CLogP | 1.9299 |
| CLogS | -4.209 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 324.27 |
| Relative PSA | 0.39698 |
| PolarSurfaceArea | 157.24 |
| Druglikeness | 2.1695 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]acetamide | 2 - 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]acetamide
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