N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1H-benzimidazol-2-amine
Formula:C15H12N4O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1H-benzimidazol-2-amine is a drug-like molecule.
| MolName | N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1H-benzimidazol-2-amine |
| MolecularFormula | C15H12N4O2 |
| Smiles | C1Oc(cc(/C=N/Nc2nc(cccc3)c3[nH]2)cc2)c2O1 |
| InChI | InChI=1S/C15H12N4O2/c1-2-4-12-11(3-1)17-15(18-12)19-16-8-10-5-6-13-14(7-10)21-9-20-13/h1-8H,9H2,(H2,17,18,19) |
| InChIK | VUKGDSKOYREWIK-UHFFFAOYSA-N |
| TotalMolweight | 280.286 |
| Molweight | 280.286 |
| MonoisotopicMass | 280.096026 |
| CLogP | 4.9214 |
| CLogS | -4.342 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 212.43 |
| Relative PSA | 0.31978 |
| PolarSurfaceArea | 71.53 |
| Druglikeness | 2.8535 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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