| Molecule Type | heteromolecule |
| Residue Name (RNME) | VIXS |
| Formula | C11H11N3O2 |
| IUPAC InChI Key | LKAABQOSILGRSM-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C11H12N3O2/c12-11(16)9-3-1-2-7(10(9)15)4-8-5-13-6-14-8/h1-3,6,13,15H,4-5H2,(H2,12,16) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | NC(=O)c1cccc(c1O)C[C]1=CNC=[N]=1 |
| Number of atoms | 27 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 122341 |
| ChEMBL ID | 2105189 |
| 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 | 6:51:53 (hh:mm:ss) |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
