Common name
(2E)-2-(4-chlorophenyl)imino-2-(1H-imidazol-3-ium-3-yl)ethanol
IUPAC name
(2E)-2-(4-chlorophenyl)imino-2-(1H-imidazol-3-ium-3-yl)ethanol
SMILES
OCC(=N/c1ccc(Cl)cc1)n1cc[nH]c1
Common name
(2E)-2-(4-chlorophenyl)imino-2-(1H-imidazol-3-ium-3-yl)ethanol
IUPAC name
(2E)-2-(4-chlorophenyl)imino-2-(1H-imidazol-3-ium-3-yl)ethanol
SMILES
OCC(=N/c1ccc(Cl)cc1)n1cc[nH]c1
INCHI
InChI=1S/C11H10ClN3O/c12-9-1-3-10(4-2-9)14-11(7-16)15-6-5-13-8-15/h1-6,8,16H,7H2/p+1/b14-11+
FORMULA
C11H10ClN3O
Common name
(2E)-2-(4-chlorophenyl)imino-2-(1H-imidazol-3-ium-3-yl)ethanol
IUPAC name
(2E)-2-(4-chlorophenyl)imino-2-(1H-imidazol-3-ium-3-yl)ethanol
Molecular weight
236.678
clogP
0.864
clogS
-2.417
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
52.26
Number of Rings
2
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03047 | triflumizole |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3dga_ligand.mol2 | 3dga | 0.409524 | -7.66 | c1(ccc(c(c1)/[NH+]=C(/[NH+]C(N)N)\N)Cl)C(F)(F)F | 19 |
| 4kne_ligand.mol2 | 4kne | 0.35 | -8.34 | [NH+]1=C([NH+][C@@H](N(C1(C)C)c1ccc(cc1)Cl)N)N | 18 |
| 3dg8_ligand.mol2 | 3dg8 | 0.346535 | -6.97 | c1(cc(cc(c1)/[NH+]=C(/[NH+]C(N)N)\N)OC)OC | 18 |
| 2w3i_ligand_1_1.mol2 | 2w3i | 0.327586 | -7.61 | [C@@H]1(CN(C(=O)Nc2ccc(Cl)cc2)CC1)O | 16 |
| 2w3k_ligand_1_1.mol2 | 2w3k | 0.327586 | -7.56 | c1(ccc(Cl)cc1)NC(=O)N1C[C@@H](CC1)O | 16 |
| 4zh2_ligand_2_2.mol2 | 4zh2 | 0.320755 | -8.41 | c1cc(ccc1)/C(=N\c1ccccc1)/[NH+]O | 16 |
| 4xsy_ligand.mol2 | 4xsy | 0.306667 | -10.06 | c1ccc(cc1)/N=C(\c1cc(cc(c1)NC(=O)Nc1c(Cl)cccc1Cl)C(F)(F)F)/NO | 33 |
| 2q1j_ligand_3_51.mol2 | 2q1j | 0.306122 | -7.38 | CCNC(=O)Nc1ccc(cc1)Cl | 13 |
104 ,
11
