N-[(Z)-(3-nitrophenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide
Formula:C21H16N6O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(3-nitrophenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide is a drug-like molecule.
| MolName | N-[(Z)-(3-nitrophenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide |
| MolecularFormula | C21H16N6O3 |
| Smiles | [O-][N+](c1cc(/C=N\NC(Cn2c(-c3ncccc3)nc3c2cccc3)=O)ccc1)=O |
| InChI | InChI=1S/C21H16N6O3/c28-20(25-23-13-15-6-5-7-16(12-15)27(29)30)14-26-19-10-2-1-8-17(19)24-21(26)18-9-3-4-11-22-18/h1-13H,14H2,(H,25,28) |
| InChIK | WOBZIOKTWWIRSI-UHFFFAOYSA-N |
| TotalMolweight | 400.397 |
| Molweight | 400.397 |
| MonoisotopicMass | 400.128389 |
| CLogP | 2.0697 |
| CLogS | -4.564 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 305.5 |
| Relative PSA | 0.31175 |
| PolarSurfaceArea | 117.99 |
| Druglikeness | 0.92375 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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