Common name
2,1,3-benzoxadiazole
IUPAC name
2,1,3-benzoxadiazole
SMILES
o1nc2ccccc2n1
Common name
2,1,3-benzoxadiazole
IUPAC name
2,1,3-benzoxadiazole
SMILES
o1nc2ccccc2n1
INCHI
InChI=1S/C6H4N2O/c1-2-4-6-5(3-1)7-9-8-6/h1-4H
FORMULA
C6H4N2O
Common name
2,1,3-benzoxadiazole
IUPAC name
2,1,3-benzoxadiazole
Molecular weight
120.109
clogP
1.537
clogS
-1.887
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
38.92
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00157 | Isradipine |
|
Antihypertensive Agents; Vasodilator Agents; Calcium Channel Blockers; Cardiovascular System; Dihydropyridine Derivatives; Selective Calcium Channel Blockers With Mainly Vascular Effects; CYP3A4 Inhibitors; | For the management of mild to moderate essential hypertension. It may be used alone or concurrently with thiazide-type diuretics. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wwn_ligand_frag_3.mol2 | 4wwn | 0.422222 | -6.96 | c1cc2ccc(F)cc2nc1 | 11 |
| 3fuf_ligand.mol2 | 3fuf | 0.4 | -6.94 | c1cc(cc2c1[nH]cc2)F | 11 |
| 4tyo_ligand_frag_2.mol2 | 4tyo | 0.392157 | -6.57 | c1[nH+]c2ccc(F)cc2[nH]1 | 10 |
| 5eds_ligand_frag_2.mol2 | 5eds | 0.392157 | -6.48 | [nH+]1c2cc(F)ccc2[nH]c1 | 10 |
| 4u01_ligand_frag_0.mol2 | 4u01 | 0.391304 | -5.81 | c1(c2c(ccc1)cccn2)F | 11 |
| 1xkk_ligand_frag_10.mol2 | 1xkk | 0.387097 | -6.81 | c1cccc(F)c1 | 7 |
| 2rgp_ligand_frag_0.mol2 | 2rgp | 0.387097 | -6.79 | c1ccccc1F | 7 |
| 3bel_ligand_frag_0.mol2 | 3bel | 0.387097 | -6.78 | c1cc(ccc1)F | 7 |
| 2r4b_ligand_frag_0.mol2 | 2r4b | 0.387097 | -6.77 | Fc1ccccc1 | 7 |
| 3fu0_ligand_frag_0.mol2 | 3fu0 | 0.387097 | -6.77 | Fc1ccccc1 | 7 |
448 ,
45
