3-benzyl-6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one
Formula:C21H14N3O4I
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-benzyl-6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one is a drug-like molecule.
| MolName | 3-benzyl-6-iodo-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one |
| MolecularFormula | C21H14N3O4I |
| Smiles | [O-][N+](c1ccc(/C=C/C(N2Cc3ccccc3)=Nc(ccc(I)c3)c3C2=O)o1)=O |
| InChI | InChI=1S/C21H14IN3O4/c22-15-6-9-18-17(12-15)21(26)24(13-14-4-2-1-3-5-14)19(23-18)10-7-16-8-11-20(29-16)25(27)28/h1-12H,13H2 |
| InChIK | MJUXRJMDJIIBCC-UHFFFAOYSA-N |
| TotalMolweight | 499.259 |
| Molweight | 499.259 |
| MonoisotopicMass | 499.002905 |
| CLogP | 3.2886 |
| CLogS | -6.219 |
| H Acceptors | 7 |
| TotalSurfaceArea | 310.2 |
| Relative PSA | 0.23414 |
| PolarSurfaceArea | 91.63 |
| Druglikeness | 0.45152 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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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