(E)-3-(3-nitrophenyl)-N-(4-oxoquinazolin-3-yl)prop-2-enamide
Formula:C17H12N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-nitrophenyl)-N-(4-oxoquinazolin-3-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(3-nitrophenyl)-N-(4-oxoquinazolin-3-yl)prop-2-enamide |
| MolecularFormula | C17H12N4O4 |
| Smiles | [O-][N+](c1cc(/C=C/C(NN(C=Nc2c3cccc2)C3=O)=O)ccc1)=O |
| InChI | InChI=1S/C17H12N4O4/c22-16(9-8-12-4-3-5-13(10-12)21(24)25)19-20-11-18-15-7-2-1-6-14(15)17(20)23/h1-11H,(H,19,22) |
| InChIK | DPPQAQUJHFKUTK-UHFFFAOYSA-N |
| TotalMolweight | 336.306 |
| Molweight | 336.306 |
| MonoisotopicMass | 336.085856 |
| CLogP | 0.2956 |
| CLogS | -4.218 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 251.71 |
| Relative PSA | 0.32982 |
| PolarSurfaceArea | 107.59 |
| Druglikeness | -3.0807 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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