| Molecule Type | heteromolecule |
| Residue Name (RNME) | 1MC7 |
| Formula | C18H20N5 |
| IUPAC InChI Key | KLMQWMXQMAQZKM-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C18H23N5/c1-2-5-9-14(8-4-1)22-17-16-12-21-23(18(16)20-13-19-17)15-10-6-3-7-11-15/h3,6-7,10-12,14,16H,1-2,4-5,8-9,13H2,(H,19,22) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | C1CCCC(CC1)NC1=NCN=C2[C@H]1C=NN2c1ccccc1 |
| Number of atoms | 43 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 1805252 |
| ChEMBL ID | 1595986 |
| 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 | 3:53:29 (hh:mm:ss) |
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