Common name
2-methyl-6-oxo-3H-pyridine-5-carbonitrile
IUPAC name
2-methyl-6-oxo-3H-pyridine-5-carbonitrile
SMILES
O=C1N=C(CC=C1C#N)C
Common name
2-methyl-6-oxo-3H-pyridine-5-carbonitrile
IUPAC name
2-methyl-6-oxo-3H-pyridine-5-carbonitrile
SMILES
O=C1N=C(CC=C1C#N)C
INCHI
InChI=1S/C7H6N2O/c1-5-2-3-6(4-8)7(10)9-5/h3H,2H2,1H3
FORMULA
C7H6N2O
Common name
2-methyl-6-oxo-3H-pyridine-5-carbonitrile
IUPAC name
2-methyl-6-oxo-3H-pyridine-5-carbonitrile
Molecular weight
134.135
clogP
1.799
clogS
-1.382
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
53.22
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00123 | Milrinone |
|
Platelet Aggregation Inhibitors; Phosphodiesterase Inhibitors; Cardiotonic Agents; Phosphodiesterase 3 Inhibitors; Vasodilator Agents; Cardiovascular System; Cardiac Therapy; Cardiac Stimulants Excl. Cardiac Glycosides; | Indicated for the treatment of congestive heart failure. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ban_ligand_frag_0.mol2 | 2ban | 0.835052 | -6.46 | C1(=O)C=CCC(=N1)C | 8 |
| 2ban_ligand_1_1.mol2 | 2ban | 0.80198 | -6.69 | C1(=O)C=C(CC(=N1)C)C | 9 |
| 3c1k_ligand_frag_3.mol2 | 3c1k | 0.796117 | -6.19 | NC1=CCC(=NC1=O)C | 9 |
| 2ban_ligand_2_6.mol2 | 2ban | 0.786408 | -7.20 | C(C)[C@@H]1C(=CC(=O)N=C1C)C | 11 |
| 2ban_ligand_1_2.mol2 | 2ban | 0.786408 | -6.98 | C(C)[C@@H]1C=CC(=O)N=C1C | 10 |
| 2wap_ligand_1_3.mol2 | 2wap | 0.773196 | -6.16 | O=C1C=CCC=N1 | 7 |
| 2vvu_ligand_frag_1.mol2 | 2vvu | 0.773196 | -6.11 | N1=CCC=CC1=O | 7 |
| 2w3i_ligand_frag_5.mol2 | 2w3i | 0.773196 | -6.08 | N1=CCC=CC1=O | 7 |
| 2p94_ligand_frag_5.mol2 | 2p94 | 0.773196 | -6.03 | N1=CCC=CC1=O | 7 |
| 3cen_ligand_frag_3.mol2 | 3cen | 0.773196 | -6.03 | N1=CCC=CC1=O | 7 |
115 ,
12
