| Molecule Type | heteromolecule |
| Residue Name (RNME) | HESE |
| Formula | C16H16N7OS |
| IUPAC InChI Key | KJXJIIXBKOTVSB-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C16H17N7OS/c1-10-7-8-18-16(19-10)25-9-13-21-14(17)23-15(22-13)20-11-5-3-4-6-12(11)24-2/h3-8,20H,9,17H2,1-2H3 |
| IUPAC Name | N-(2-methoxyphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine |
| Common Name | |
| Canonical SMILES (Daylight) | COc1ccccc1N[C]1=[N]=[C](=[N]=[C](=[N]=1)N)CS[C]1=NC=CC(=[N]=1)C |
| Number of atoms | 41 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 1575441 |
| ChEMBL ID | 1374294 |
| Visibility | Public |
| Molecule Tags |
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| Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
|---|---|---|---|---|---|
| Calculation | None | Energy Minization | Energy Minization | Hessian | |
| Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
| Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
| Content of MD Topology | |||||
| Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
| Geometry | User Provided | Optimized | Optimized | Optimized | |
| Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
| Angles | |||||
| Dihedrals | |||||
| Current Processing State | Completed |
| Total Processing Time | 5:04:02 (hh:mm:ss) |
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