Common name
N,1-dimethylbenzimidazol-5-amine
IUPAC name
N,1-dimethylbenzimidazol-5-amine
SMILES
n1(c2c(nc1)cc(cc2)NC)C
Common name
N,1-dimethylbenzimidazol-5-amine
IUPAC name
N,1-dimethylbenzimidazol-5-amine
SMILES
n1(c2c(nc1)cc(cc2)NC)C
INCHI
InChI=1S/C9H11N3/c1-10-7-3-4-9-8(5-7)11-6-12(9)2/h3-6,10H,1-2H3
FORMULA
C9H11N3
Common name
N,1-dimethylbenzimidazol-5-amine
IUPAC name
N,1-dimethylbenzimidazol-5-amine
Molecular weight
162.212
clogP
-0.061
clogS
-2.299
Frequency
0.0003
HBond Acceptor
0
HBond Donor
2
Total PolarSurface Area
31.7
Number of Rings
2
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01471 | Bendamustine |
|
Antineoplastic Agents; Antineoplastic Agents, Alkylating; Alkylating Agents; Antineoplastic and Immunomodulating Agents; Nitrogen Mustard Analogues; | Bendamustine is indicated for treatment of chronic lymphocytic leukemia (CLL). |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3jzi_ligand_1_1.mol2 | 3jzi | 0.754386 | -6.44 | c1cc(c2[n+](c[nH]c2c1)C)N | 11 |
| 4uye_ligand_1_2.mol2 | 4uye | 0.739726 | -6.95 | c1(cc2n(c(=O)n(c2cc1)C)C)NC=O | 15 |
| 2xno_ligand_1_2.mol2 | 2xno | 0.732143 | -6.92 | C(C)[n+]1c[nH]c2ccccc12 | 11 |
| 4jvb_ligand_2_36.mol2 | 4jvb | 0.732143 | -6.85 | [n+]1(c2ccccc2[nH]c1)CC | 11 |
| 4jvb_ligand_2_39.mol2 | 4jvb | 0.732143 | -6.85 | [n+]1(c2ccccc2[nH]c1)CC | 11 |
| 2ylo_ligand_2_15.mol2 | 2ylo | 0.732143 | -6.27 | [n+]1(c2ccccc2[nH]c1)CC | 11 |
| 2ylq_ligand_2_11.mol2 | 2ylq | 0.732143 | -6.07 | [n+]1(c[nH]c2ccccc12)CC | 11 |
| 5ct7_ligand_frag_0.mol2 | 5ct7 | 0.722222 | -6.98 | c12c(cccc1)[n+](c[nH]2)C | 10 |
102 ,
11
