4-hydroxy-2-[(Z)-2-(1H-indol-3-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one
Formula:C14H10N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-hydroxy-2-[(Z)-2-(1H-indol-3-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one is a drug-like molecule.
| MolName | 4-hydroxy-2-[(Z)-2-(1H-indol-3-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one |
| MolecularFormula | C14H10N4O4 |
| Smiles | [O-][N+](C(C(NC(/C=C\c1c[nH]c2c1cccc2)=N1)=O)=C1O)=O |
| InChI | InChI=1S/C14H10N4O4/c19-13-12(18(21)22)14(20)17-11(16-13)6-5-8-7-15-10-4-2-1-3-9(8)10/h1-7,15H,(H2,16,17,19,20) |
| InChIK | NSTXAEKGRIORNC-UHFFFAOYSA-N |
| TotalMolweight | 298.257 |
| Molweight | 298.257 |
| MonoisotopicMass | 298.070206 |
| CLogP | -0.0411 |
| CLogS | -4.543 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 215.55 |
| Relative PSA | 0.43387 |
| PolarSurfaceArea | 123.3 |
| Druglikeness | -2.3563 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-hydroxy-2-[(Z)-2-(1H-indol-3-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one | 2 - 4-hydroxy-2-[(Z)-2-(1H-indol-3-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off