| Molecule Type | heteromolecule |
| Residue Name (RNME) | ZAFM |
| Formula | C19H18N4O2S |
| IUPAC InChI Key | UOVIUUFDXQXCAS-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C19H18N4O2S/c20-18(24)12-4-5-14-15(8-12)25-7-6-11-9-16(26-17(11)14)19-21-10-22-23(19)13-2-1-3-13/h4-5,8-10,13H,1-3,6-7H2,(H2,20,24) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | NC(=O)c1ccc2c(c1)OCCc1c2sc(c1)C1=[N]=[CH]=NN1C1CCC1 |
| Number of atoms | 44 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1820072 |
| ChEMBL ID | 2322766 |
| 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 | 5:42:05 (hh:mm:ss) |
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