2-[(E)-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
Formula:C21H15N4O4F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is a drug-like molecule.
| MolName | 2-[(E)-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one |
| MolecularFormula | C21H15N4O4F |
| Smiles | [O-][N+](C(C(NC(/C=C/c1cn(Cc(cccc2)c2F)c2c1cccc2)=N1)=O)=C1O)=O |
| InChI | InChI=1S/C21H15FN4O4/c22-16-7-3-1-5-14(16)12-25-11-13(15-6-2-4-8-17(15)25)9-10-18-23-20(27)19(26(29)30)21(28)24-18/h1-11H,12H2,(H2,23,24,27,28) |
| InChIK | WXVOLLKMBRJUSU-UHFFFAOYSA-N |
| TotalMolweight | 406.372 |
| Molweight | 406.372 |
| MonoisotopicMass | 406.107734 |
| CLogP | 1.55 |
| CLogS | -5.31 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 295.05 |
| Relative PSA | 0.29283 |
| PolarSurfaceArea | 112.44 |
| Druglikeness | -2.1 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one | 2 - 2-[(E)-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
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