2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-phenylquinazolin-4-one
Formula:C20H13N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-phenylquinazolin-4-one is a drug-like molecule.
| MolName | 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3-phenylquinazolin-4-one |
| MolecularFormula | C20H13N3O4 |
| Smiles | [O-][N+](c1ccc(/C=C/C(N2c3ccccc3)=Nc(cccc3)c3C2=O)o1)=O |
| InChI | InChI=1S/C20H13N3O4/c24-20-16-8-4-5-9-17(16)21-18(22(20)14-6-2-1-3-7-14)12-10-15-11-13-19(27-15)23(25)26/h1-13H |
| InChIK | BJSKHMLYGROIIM-UHFFFAOYSA-N |
| TotalMolweight | 359.34 |
| Molweight | 359.34 |
| MonoisotopicMass | 359.090607 |
| CLogP | 2.9286 |
| CLogS | -5.725 |
| H Acceptors | 7 |
| TotalSurfaceArea | 270.16 |
| Relative PSA | 0.26884 |
| PolarSurfaceArea | 91.63 |
| Druglikeness | -1.067 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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