Common name
5-hydroxy-3-methyl-pyrimidin-4-one
IUPAC name
5-hydroxy-3-methyl-pyrimidin-4-one
SMILES
O=c1n(cncc1O)C
Common name
5-hydroxy-3-methyl-pyrimidin-4-one
IUPAC name
5-hydroxy-3-methyl-pyrimidin-4-one
SMILES
O=c1n(cncc1O)C
INCHI
InChI=1S/C5H6N2O2/c1-7-3-6-2-4(8)5(7)9/h2-3,8H,1H3
FORMULA
C5H6N2O2
Common name
5-hydroxy-3-methyl-pyrimidin-4-one
IUPAC name
5-hydroxy-3-methyl-pyrimidin-4-one
Molecular weight
126.113
clogP
-2.671
clogS
0.450
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
49.66
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01502 | Raltegravir |
|
Anti-HIV Agents; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; HIV Integrase Inhibitors; | For the treatment of HIV-1 infection in conjunction with other antiretrovirals. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4uwl_ligand_1_1.mol2 | 4uwl | 0.63964 | -6.11 | C1=CN=C2[N+](C1=O)CCCN2C | 12 |
| 4uwl_ligand_frag_0.mol2 | 4uwl | 0.63964 | -6.03 | C1=CN=C2[N+](C1=O)CCCN2 | 11 |
| 4urk_ligand_frag_0.mol2 | 4urk | 0.581967 | -6.78 | [C@H]1(C[N+]2C(=NC=CC2=O)CC1)C | 12 |
| 4urk_ligand_1_1.mol2 | 4urk | 0.572581 | -7.15 | [C@H]1(C[N+]2C(=NC=CC2=O)[C@@H](C1)CC)C | 14 |
| 4uwl_ligand_2_4.mol2 | 4uwl | 0.554688 | -6.50 | C1=CN=C2[N+](C1=O)CC[C@H](N2C)C(F)(F)F | 16 |
| 4uwl_ligand_1_2.mol2 | 4uwl | 0.554688 | -6.41 | C1=CN=C2[N+](C1=O)CC[C@H](N2)C(F)(F)F | 15 |
| 4xue_ligand.mol2 | 4xue | 0.47651 | -8.69 | c1ccc(c2ccccc2)cc1C1=NC=C([C@@H](N1C)O)O | 22 |
| 4u0n_ligand.mol2 | 4u0n | 0.292576 | -7.40 | O=C(O)[C@H](CCC(=O)N[C@H](C(=O)O)CCC(=O)O)NC(=O)c1ccc(cc1)NC[C@@H]1N(C2=C(NC1)[NH+]=C(N)N[C@@H]2O)C | 43 |
| 1sqb_ligand_2_5.mol2 | 1sqb | 0.272727 | -5.82 | C1C(=O)N=CNC1=O | 8 |
115 ,
12
