Common name
2-methyl-1H-quinazolin-4-one
IUPAC name
2-methyl-1H-quinazolin-4-one
SMILES
O=c1nc([nH]c2c1cccc2)C
Common name
2-methyl-1H-quinazolin-4-one
IUPAC name
2-methyl-1H-quinazolin-4-one
SMILES
O=c1nc([nH]c2c1cccc2)C
INCHI
InChI=1S/C9H8N2O/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H,1H3,(H,10,11,12)
FORMULA
C9H8N2O
Common name
2-methyl-1H-quinazolin-4-one
IUPAC name
2-methyl-1H-quinazolin-4-one
Molecular weight
160.173
clogP
2.541
clogS
-3.005
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
45.75
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00180 | Raltitrexed |
|
Antineoplastic Agents; Antimetabolites; Antineoplastic and Immunomodulating Agents; Folic Acid Analogues; | For the treatment of malignant neoplasm of colon and rectum. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4li6_ligand_1_3.mol2 | 4li6 | 1 | -7.83 | c1(nc2c(cccc2)c(=O)[nH]1)C | 12 |
| 4msk_ligand_1_0.mol2 | 4msk | 1 | -7.72 | Cc1[nH]c(=O)c2ccccc2n1 | 12 |
| 4i9i_ligand_1_0.mol2 | 4i9i | 1 | -7.70 | Cc1[nH]c(=O)c2ccccc2n1 | 12 |
| 4l7o_ligand_1_5.mol2 | 4l7o | 1 | -7.66 | c1(nc2ccccc2c(=O)[nH]1)C | 12 |
| 4l70_ligand_1_5.mol2 | 4l70 | 1 | -7.64 | Cc1nc2ccccc2c(=O)[nH]1 | 12 |
| 4l7l_ligand_1_6.mol2 | 4l7l | 1 | -7.59 | c1(nc2ccccc2c(=O)[nH]1)C | 12 |
| 4l7n_ligand_1_5.mol2 | 4l7n | 1 | -7.57 | c1(nc2ccccc2c(=O)[nH]1)C | 12 |
| 4l7r_ligand_1_5.mol2 | 4l7r | 1 | -7.52 | c1(nc2ccccc2c(=O)[nH]1)C | 12 |
| 4l7u_ligand_1_5.mol2 | 4l7u | 1 | -7.45 | Cc1nc2ccccc2c(=O)[nH]1 | 12 |
100 ,
11
