4-hydroxy-5-nitro-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1H-pyrimidin-6-one
Formula:C16H16N4O4
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
4-hydroxy-5-nitro-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1H-pyrimidin-6-one is a drug-like molecule.
| MolName | 4-hydroxy-5-nitro-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1H-pyrimidin-6-one |
| MolecularFormula | C16H16N4O4 |
| Smiles | [O-][N+](C(C(NC(/C=C/c(cc1)ccc1N1CCCC1)=N1)=O)=C1O)=O |
| InChI | InChI=1S/C16H16N4O4/c21-15-14(20(23)24)16(22)18-13(17-15)8-5-11-3-6-12(7-4-11)19-9-1-2-10-19/h3-8H,1-2,9-10H2,(H2,17,18,21,22) |
| InChIK | RYHVMLQKWKJOBS-UHFFFAOYSA-N |
| TotalMolweight | 328.327 |
| Molweight | 328.327 |
| MonoisotopicMass | 328.117156 |
| CLogP | 0.4105 |
| CLogS | -4.74 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 243.22 |
| Relative PSA | 0.34158 |
| PolarSurfaceArea | 110.75 |
| Druglikeness | -0.79719 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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