| Molecule Type | heteromolecule |
| Residue Name (RNME) | CZVY |
| Formula | C10H17N7O |
| IUPAC InChI Key | JRSOWTQYJYQYLD-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C10H17N7O/c1-15(2)8-12-9(16(3)4)14-10(13-8)17(6-11)7-18-5/h7H2,1-5H3 |
| IUPAC Name | [4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-(methoxymethyl)cyanamide |
| Common Name | 4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl(methoxymethyl)cyanamide |
| Canonical SMILES (Daylight) | COCN([C]1=[N]=[C](=[N]=[C](=[N]=1)N(C)C)N(C)C)C#N |
| Number of atoms | 35 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 333254 |
| ChemSpider ID | 538537 |
| ChEMBL ID | 1863593 |
| 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 | 1 day, 5:10:34 (hh:mm:ss) |
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