3-benzyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
Formula:C21H15N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-benzyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one is a drug-like molecule.
| MolName | 3-benzyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one |
| MolecularFormula | C21H15N3O4 |
| Smiles | [O-][N+](c1ccc(/C=C/C(N2Cc3ccccc3)=Nc(cccc3)c3C2=O)o1)=O |
| InChI | InChI=1S/C21H15N3O4/c25-21-17-8-4-5-9-18(17)22-19(23(21)14-15-6-2-1-3-7-15)12-10-16-11-13-20(28-16)24(26)27/h1-13H,14H2 |
| InChIK | TXQNJFNBTXKEFJ-UHFFFAOYSA-N |
| TotalMolweight | 373.367 |
| Molweight | 373.367 |
| MonoisotopicMass | 373.106257 |
| CLogP | 2.8515 |
| CLogS | -5.203 |
| H Acceptors | 7 |
| TotalSurfaceArea | 283.92 |
| Relative PSA | 0.25581 |
| PolarSurfaceArea | 91.63 |
| Druglikeness | 0.027087 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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