Common name
1-methylbenzimidazol-5-amine
IUPAC name
1-methylbenzimidazol-5-amine
SMILES
n1(c2c(nc1)cc(cc2)N)C
Common name
1-methylbenzimidazol-5-amine
IUPAC name
1-methylbenzimidazol-5-amine
SMILES
n1(c2c(nc1)cc(cc2)N)C
INCHI
InChI=1S/C8H9N3/c1-11-5-10-7-4-6(9)2-3-8(7)11/h2-5H,9H2,1H3
FORMULA
C8H9N3
Common name
1-methylbenzimidazol-5-amine
IUPAC name
1-methylbenzimidazol-5-amine
Molecular weight
148.185
clogP
-0.431
clogS
-1.491
Frequency
0.0003
HBond Acceptor
0
HBond Donor
3
Total PolarSurface Area
45.69
Number of Rings
2
Rotatable Bond
0
| 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 | 0.877551 | -6.44 | c1cc(c2[n+](c[nH]c2c1)C)N | 11 |
| 5ct7_ligand_frag_0.mol2 | 5ct7 | 0.847826 | -6.98 | c12c(cccc1)[n+](c[nH]2)C | 10 |
| 4jvb_ligand_1_1.mol2 | 4jvb | 0.847826 | -6.75 | [n+]1(c2ccccc2[nH]c1)C | 10 |
| 4n9e_ligand_1_2.mol2 | 4n9e | 0.847826 | -6.73 | C[n+]1c[nH]c2c1cccc2 | 10 |
| 4jv6_ligand_1_1.mol2 | 4jv6 | 0.847826 | -6.66 | [n+]1(c2ccccc2[nH]c1)C | 10 |
| 1ndz_ligand_frag_9.mol2 | 1ndz | 0.847826 | -6.61 | c1cc2c(cc1)[n+](c[nH]2)C | 10 |
| 3jzf_ligand_1_1.mol2 | 3jzf | 0.847826 | -6.60 | C[n+]1c2ccccc2[nH]c1 | 10 |
100 ,
11
