Common name
N6-[(4-fluorophenyl)methyl]pyridine-2,6-diamine
IUPAC name
N6-[(4-fluorophenyl)methyl]pyridine-2,6-diamine
SMILES
Fc1ccc(cc1)CNc2nc(ccc2)N
Common name
N6-[(4-fluorophenyl)methyl]pyridine-2,6-diamine
IUPAC name
N6-[(4-fluorophenyl)methyl]pyridine-2,6-diamine
SMILES
Fc1ccc(cc1)CNc2nc(ccc2)N
INCHI
InChI=1S/C12H12FN3/c13-10-6-4-9(5-7-10)8-15-12-3-1-2-11(14)16-12/h1-7H,8H2,(H3,14,15,16)
FORMULA
C12H12FN3
Common name
N6-[(4-fluorophenyl)methyl]pyridine-2,6-diamine
IUPAC name
N6-[(4-fluorophenyl)methyl]pyridine-2,6-diamine
Molecular weight
217.242
clogP
2.209
clogS
-3.866
Frequency
0.0003
HBond Acceptor
1
HBond Donor
3
Total PolarSurface Area
50.94
Number of Rings
2
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01426 | Flupirtine |
|
Analgesics; Nervous System; | Investigated for use/treatment in fibromyalgia. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hvs_ligand_3_16.mol2 | 4hvs | 0.820896 | -8.12 | c1(ccccc1)CNc1ncccc1 | 14 |
| 4hw7_ligand_3_31.mol2 | 4hw7 | 0.820896 | -7.62 | c1cnc(cc1)NCc1ccccc1 | 14 |
| 4nbl_ligand_3_1.mol2 | 4nbl | 0.807692 | -7.81 | c1(ccc(cc1O)F)CNc1ncccc1 | 16 |
| 4zxx_ligand_3_6.mol2 | 4zxx | 0.676056 | -8.12 | C(c1ccccc1)Nc1cc2ccnc(c2cc1)N | 19 |
| 4ng9_ligand_3_39.mol2 | 4ng9 | 0.676056 | -7.98 | C(Nc1cc2c(cc1)c(ncc2)N)c1ccccc1 | 19 |
| 4nga_ligand_3_29.mol2 | 4nga | 0.676056 | -7.95 | N(c1cc2c(c(ncc2)N)cc1)Cc1ccccc1 | 19 |
| 4jyu_ligand_3_1.mol2 | 4jyu | 0.676056 | -7.91 | N(c1ccc2c(c1)ccnc2N)Cc1ccccc1 | 19 |
| 2p2i_ligand_3_28.mol2 | 2p2i | 0.657534 | -7.78 | c1nccc(c1)CNc1ccccn1 | 14 |
| 4nbk_ligand.mol2 | 4nbk | 0.632184 | -8.12 | c1nc(NCc2ccccc2O)c(C)cc1 | 17 |
| 2ohm_ligand.mol2 | 2ohm | 0.6125 | -7.15 | Nc1ncccc1NCc1ccccc1 | 16 |
102 ,
11
