2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3-phenylquinazolin-4-one
Formula:C22H16N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3-phenylquinazolin-4-one is a drug-like molecule.
| MolName | 2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3-phenylquinazolin-4-one |
| MolecularFormula | C22H16N4O3 |
| Smiles | O=C1N(c2ccccc2)C(N/N=C\c(cc2)cc3c2OCO3)=Nc2c1cccc2 |
| InChI | InChI=1S/C22H16N4O3/c27-21-17-8-4-5-9-18(17)24-22(26(21)16-6-2-1-3-7-16)25-23-13-15-10-11-19-20(12-15)29-14-28-19/h1-13H,14H2,(H,24,25) |
| InChIK | XJMBYELPDXKZKN-UHFFFAOYSA-N |
| TotalMolweight | 384.394 |
| Molweight | 384.394 |
| MonoisotopicMass | 384.122241 |
| CLogP | 4.4503 |
| CLogS | -6.508 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 286.78 |
| Relative PSA | 0.24782 |
| PolarSurfaceArea | 75.52 |
| Druglikeness | 4.3221 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3-phenylquinazolin-4-one | 2 - 2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3-phenylquinazolin-4-one
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