Common name
3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-benzimidazol-2-one
IUPAC name
3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-benzimidazol-2-one
SMILES
N1CCC(=CC1)n2c(=O)[nH]c3c2cccc3
Common name
3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-benzimidazol-2-one
IUPAC name
3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-benzimidazol-2-one
SMILES
N1CCC(=CC1)n2c(=O)[nH]c3c2cccc3
INCHI
InChI=1S/C12H13N3O/c16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h1-5,13H,6-8H2,(H,14,16)
FORMULA
C12H13N3O
Common name
3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-benzimidazol-2-one
IUPAC name
3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-benzimidazol-2-one
Molecular weight
215.251
clogP
-1.598
clogS
-2.539
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
41.13
Number of Rings
3
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00325 | Droperidol |
|
Antipsychotic Agents; Adjuvants, Anesthesia; Adrenergic alpha-1 Receptor Antagonists; Antiemetics; Dopamine Antagonists; Nervous System; Psycholeptics; Butyrophenone Derivatives; Dopamine D2 Receptor Antagonists; | Droperidol is ssed to produce tranquilization and to reduce the incidence of nausea and vomiting in surgical and diagnostic procedures. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2phb_ligand_2_9.mol2 | 2phb | 0.392857 | -7.54 | C1=CN(C[C@@H]1OC)C(=O)Nc1ccc(cc1)Cl | 17 |
| 4ocz_ligand.mol2 | 4ocz | 0.381944 | -9.61 | FC(F)(F)c1ccc(cc1)NC(=O)NC1CCN(CC1)C(=O)C(C)C | 26 |
| 4uwf_ligand_1_0.mol2 | 4uwf | 0.369863 | -7.02 | c1c(cc(cc1F)F)N1c2[nH]ccc(=O)n2CCC1 | 19 |
| 2zmm_ligand_2_3.mol2 | 2zmm | 0.368421 | -7.05 | C(=O)(NC)N(c1ccccc1)C1CCCCC1 | 17 |
| 4kpz_ligand.mol2 | 4kpz | 0.364865 | -7.87 | c1cc(cc(c1)N(=O)=O)N1CCC(=O)NC1=O | 18 |
100 ,
11
