(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
Formula:C18H13N2O5F
Mutagenic:low
Tumorigenic:none
Reproductive Effective:high
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione is a drug-like molecule.
| MolName | (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione |
| MolecularFormula | C18H13N2O5F |
| Smiles | Oc(ccc(/C=C(\C(NC(N1Cc(cc2)ccc2F)=O)=O)/C1=O)c1)c1O |
| InChI | InChI=1S/C18H13FN2O5/c19-12-4-1-10(2-5-12)9-21-17(25)13(16(24)20-18(21)26)7-11-3-6-14(22)15(23)8-11/h1-8,22-23H,9H2,(H,20,24,26) |
| InChIK | LVVXYFRZYLBHLU-UHFFFAOYSA-N |
| TotalMolweight | 356.308 |
| Molweight | 356.308 |
| MonoisotopicMass | 356.080851 |
| CLogP | 1.4877 |
| CLogS | -3.087 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 252.05 |
| Relative PSA | 0.31871 |
| PolarSurfaceArea | 106.94 |
| Druglikeness | 4.4025 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 2 |
| StereoCon |
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1 - (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione | 2 - (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
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