| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 16 | Yes |
Popular Name: 3-methoxy-5-[3-(methylthio)-1,2,4-triazin-5-yl]-1,2,4-triazine 3-methoxy-5-[3-(methylthio)-1,2,…
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -0.53 | -0.95 | -6.21 | 0 | 7 | 0 | 87 | 236.26 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | US4105434 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50417-3-O | Leishmania Infantum (cluster #3 Of 4), Other | Other | 8600 | 0.44 | Functional ≤ 10μM |
| Z50459-3-O | Leishmania Donovani (cluster #3 Of 8), Other | Other | 8000 | 0.45 | Functional ≤ 10μM |
| Z50725-2-O | Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other | Other | 5700 | 0.46 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50459 | Z50459 | Leishmania Donovani | 8000 | 0.45 | Functional ≤ 10μM |
| Z50417 | Z50417 | Leishmania Infantum | 8600 | 0.44 | Functional ≤ 10μM |
| Z50725 | Z50725 | Trypanosoma Brucei Rhodesiense | 5000 | 0.46 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.