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| SMILES: | O1C(CCC(=O)[O-])C(O)C(O)C1n1c2N=CNC(=O)c2nc1 |
| InChI: | InChI=1/C12H14N4O6/c17-6(18)2-1-5-8(19)9(20)12(22-5)16-4-15-7-10(16)13-3-14-11(7)21/h3-5,8-9,12,19-20H,1-2H2,(H,17,18)(H,13,14,21)/p-1/t5-,8+,9+,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.7637 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.258 g/mol | logS: -1.15725 | SlogP: -2.4689 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11954 | Sterimol/B1: 2.30955 | Sterimol/B2: 3.97997 | Sterimol/B3: 4.266 | |||
| Sterimol/B4: 4.89357 | Sterimol/L: 15.32 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 491.863 | Positive charged surface: 310.039 | Negative charged surface: 181.824 | Volume: 252.25 | |||
| Hydrophobic surface: 180 | Hydrophilic surface: 311.863 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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