3-[(Z)-(3-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
Formula:C22H16N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-(3-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one is a drug-like molecule.
| MolName | 3-[(Z)-(3-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one |
| MolecularFormula | C22H16N4O4 |
| Smiles | [O-][N+](c1cc(/C=N\N(C(COc2ccccc2)=Nc2c3cccc2)C3=O)ccc1)=O |
| InChI | InChI=1S/C22H16N4O4/c27-22-19-11-4-5-12-20(19)24-21(15-30-18-9-2-1-3-10-18)25(22)23-14-16-7-6-8-17(13-16)26(28)29/h1-14H,15H2 |
| InChIK | MMOLXPKPKULZLN-UHFFFAOYSA-N |
| TotalMolweight | 400.393 |
| Molweight | 400.393 |
| MonoisotopicMass | 400.117156 |
| CLogP | 2.7971 |
| CLogS | -5.04 |
| H Acceptors | 8 |
| TotalSurfaceArea | 302.49 |
| Relative PSA | 0.26457 |
| PolarSurfaceArea | 100.08 |
| Druglikeness | -1.6411 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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