| Molecule Type | heteromolecule |
| Residue Name (RNME) | FO0D |
| Formula | C13H14N4O3 |
| IUPAC InChI Key | NHCHDVPEFSIFML-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C13H14N4O3/c1-8-4-5-10(6-9(8)2)15-13(18)12-11(17(19)20)7-14-16(12)3/h4-7H,1-3H3,(H,15,18) |
| IUPAC Name | N-(3,4-dimethylphenyl)-2-methyl-4-nitropyrazole-3-carboxamide |
| Common Name | N-(3,4-Dimethylphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide |
| Canonical SMILES (Daylight) | O=C(c1n(C)ncc1[N+](=O)[O-])Nc1ccc(c(c1)C)C |
| Number of atoms | 34 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 280385 |
| ChemSpider ID | 653600 |
| ChEMBL ID | 1366807 |
| 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, 4:11:18 (hh:mm:ss) |
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