Common name
N3-[(4-fluorophenyl)methyl]benzene-1,3-diamine
IUPAC name
N3-[(4-fluorophenyl)methyl]benzene-1,3-diamine
SMILES
Fc1ccc(cc1)CNc2cc(ccc2)N
Common name
N3-[(4-fluorophenyl)methyl]benzene-1,3-diamine
IUPAC name
N3-[(4-fluorophenyl)methyl]benzene-1,3-diamine
SMILES
Fc1ccc(cc1)CNc2cc(ccc2)N
INCHI
InChI=1S/C13H13FN2/c14-11-6-4-10(5-7-11)9-16-13-3-1-2-12(15)8-13/h1-8,16H,9,15H2
FORMULA
C13H13FN2
Common name
N3-[(4-fluorophenyl)methyl]benzene-1,3-diamine
IUPAC name
N3-[(4-fluorophenyl)methyl]benzene-1,3-diamine
Molecular weight
216.254
clogP
2.752
clogS
-4.087
Frequency
0.0003
HBond Acceptor
0
HBond Donor
3
Total PolarSurface Area
38.05
Number of Rings
2
Rotatable Bond
3
| 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 |
|---|---|---|---|---|---|
| 4l8m_ligand_3_48.mol2 | 4l8m | 0.707692 | -8.65 | Nc1ccc(F)c(NC(=O)c2ccccc2)c1 | 17 |
| 1y57_ligand_3_9.mol2 | 1y57 | 0.666667 | -7.02 | O=C(Nc1cccc(c1)N)c1ccccc1 | 16 |
| 4dv8_ligand_2_45.mol2 | 4dv8 | 0.645833 | -6.08 | C(c1ccc(cc1)F)[NH2+]C | 10 |
| 4bkj_ligand_3_25.mol2 | 4bkj | 0.645161 | -8.83 | c1(c(ccc(c1)NC(=O)c1ccccc1)C)N | 17 |
| 1t46_ligand_3_25.mol2 | 1t46 | 0.645161 | -8.79 | c1(ccccc1)C(=O)Nc1ccc(c(c1)N)C | 17 |
| 2hyy_ligand_3_25.mol2 | 2hyy | 0.645161 | -8.77 | Nc1c(ccc(c1)NC(=O)c1ccccc1)C | 17 |
| 3gvu_ligand_3_25.mol2 | 3gvu | 0.645161 | -8.76 | c1(c(ccc(c1)NC(=O)c1ccccc1)C)N | 17 |
105 ,
11
