Common name
N1-methylbenzene-1,3-diamine
IUPAC name
N1-methylbenzene-1,3-diamine
SMILES
Nc1cc(ccc1)NC
Common name
N1-methylbenzene-1,3-diamine
IUPAC name
N1-methylbenzene-1,3-diamine
SMILES
Nc1cc(ccc1)NC
INCHI
InChI=1S/C7H10N2/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,8H2,1H3
FORMULA
C7H10N2
Common name
N1-methylbenzene-1,3-diamine
IUPAC name
N1-methylbenzene-1,3-diamine
Molecular weight
122.168
clogP
0.805
clogS
-1.825
Frequency
0.0003
HBond Acceptor
0
HBond Donor
3
Total PolarSurface Area
38.05
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01354 | Ezogabine |
|
Anticonvulsants; Nervous System; Antiepileptics; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); | Adjuvant treatment of partial-onset seizures. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k3h_ligand_1_3.mol2 | 4k3h | 0.85 | -7.00 | c1ccc(cc1)N(C)C | 9 |
| 3fui_ligand_2_12.mol2 | 3fui | 0.85 | -6.99 | c1ccc(cc1)NC | 8 |
| 4k3h_ligand_1_4.mol2 | 4k3h | 0.85 | -6.96 | c1ccc(cc1)N(C)C | 9 |
| 3ftw_ligand_2_1.mol2 | 3ftw | 0.85 | -6.93 | c1ccccc1NC | 8 |
| 3ftv_ligand_2_1.mol2 | 3ftv | 0.85 | -6.92 | c1ccccc1NC | 8 |
| 2hz0_ligand_2_25.mol2 | 2hz0 | 0.85 | -6.89 | CNc1ccccc1 | 8 |
| 5ew3_ligand_2_12.mol2 | 5ew3 | 0.85 | -6.83 | c1ccc(cc1)NC | 8 |
| 3hng_ligand_2_7.mol2 | 3hng | 0.85 | -6.82 | c1c(cccc1)NC | 8 |
| 4kmz_ligand_2_6.mol2 | 4kmz | 0.85 | -6.72 | N(c1ccccc1)C | 8 |
120 ,
13
