Common name
2-methoxybenzonitrile
IUPAC name
2-methoxybenzonitrile
SMILES
COc1c(cccc1)C#N
Common name
2-methoxybenzonitrile
IUPAC name
2-methoxybenzonitrile
SMILES
COc1c(cccc1)C#N
INCHI
InChI=1S/C8H7NO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,1H3
FORMULA
C8H7NO
Common name
2-methoxybenzonitrile
IUPAC name
2-methoxybenzonitrile
Molecular weight
133.147
clogP
1.799
clogS
-1.971
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
33.02
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01332 | Febuxostat |
|
Gout Suppressants; Antihyperuricemic Agents; Musculo-Skeletal System; Preparations Inhibiting Uric Acid Production; | For the treatment of hyperuricemia in patients with gout. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3is9_ligand_1_1.mol2 | 3is9 | 1 | -6.53 | O(C)c1c(cccc1)C#N | 10 |
| 3b65_ligand_2_5.mol2 | 3b65 | 0.805556 | -6.98 | COc1ccc(cc1)C#N | 10 |
| 4og8_ligand_2_0.mol2 | 4og8 | 0.805556 | -6.44 | COc1ccc(cc1)C#N | 10 |
| 4og4_ligand_2_0.mol2 | 4og4 | 0.805556 | -6.42 | COc1ccc(cc1)C#N | 10 |
| 4og5_ligand_2_0.mol2 | 4og5 | 0.805556 | -6.41 | COc1ccc(cc1)C#N | 10 |
| 4og6_ligand_2_20.mol2 | 4og6 | 0.805556 | -6.41 | COc1ccc(cc1)C#N | 10 |
| 4og3_ligand_2_0.mol2 | 4og3 | 0.805556 | -6.40 | O(c1ccc(cc1)C#N)C | 10 |
| 5ek0_ligand_1_5.mol2 | 5ek0 | 0.787879 | -6.69 | c1(ccccc1C#N)O | 9 |
| 1sqb_ligand_1_0.mol2 | 1sqb | 0.787879 | -6.40 | c1c(c(ccc1)O)C#N | 9 |
| 1mzc_ligand_1_3.mol2 | 1mzc | 0.787879 | -5.71 | c1(c(cccc1)C#N)O | 9 |
197 ,
20
