Common name
1-(1H-imidazol-3-ium-3-yl)-2-methoxyethanimine
IUPAC name
1-(1H-imidazol-3-ium-3-yl)-2-methoxyethanimine
SMILES
COCC(=N)n1cc[nH]c1
Common name
1-(1H-imidazol-3-ium-3-yl)-2-methoxyethanimine
IUPAC name
1-(1H-imidazol-3-ium-3-yl)-2-methoxyethanimine
SMILES
COCC(=N)n1cc[nH]c1
INCHI
InChI=1S/C6H9N3O/c1-10-4-6(7)9-3-2-8-5-9/h2-3,5,7H,4H2,1H3/p+1
FORMULA
C6H9N3O
Common name
1-(1H-imidazol-3-ium-3-yl)-2-methoxyethanimine
IUPAC name
1-(1H-imidazol-3-ium-3-yl)-2-methoxyethanimine
Molecular weight
140.163
clogP
-0.985
clogS
-0.558
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
52.75
Number of Rings
1
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 |
|---|---|---|---|---|---|
| 5e1s_ligand_4_55.mol2 | 5e1s | 0.488889 | -5.02 | C(OC)C[N@@H+]1CC[N@@H+](C)CC1 | 11 |
| 5e1s_ligand_3_83.mol2 | 5e1s | 0.488889 | -4.92 | C(OC)C[NH+]1CC[NH2+]CC1 | 10 |
| 4p6g_ligand_1_3.mol2 | 4p6g | 0.468085 | -5.04 | C1C(CO1)[NH+]1CC[NH2+]CC1 | 10 |
| 2hh5_ligand_2_30.mol2 | 2hh5 | 0.444444 | -6.26 | N(C(=O)N1CCOCC1)CC | 11 |
| 2hhn_ligand_2_30.mol2 | 2hhn | 0.444444 | -6.15 | CCNC(=O)N1CCOCC1 | 11 |
| 1nqc_ligand_2_1.mol2 | 1nqc | 0.444444 | -6.11 | C(C)NC(=O)N1CCOCC1 | 11 |
| 2r9m_ligand_2_0.mol2 | 2r9m | 0.444444 | -6.10 | CCNC(=O)N1CCOCC1 | 11 |
| 1ms6_ligand_2_0.mol2 | 1ms6 | 0.444444 | -6.07 | C(NC(=O)N1CCOCC1)C | 11 |
| 1npz_ligand_2_1.mol2 | 1npz | 0.444444 | -6.02 | CCNC(=O)N1CCOCC1 | 11 |
| 3bwk_ligand_2_1.mol2 | 3bwk | 0.444444 | -5.97 | C(NC(=O)N1CCOCC1)C | 11 |
103 ,
11
