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| SMILES: | O1C(C(=O)NCC(OCC)=O)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C14H17N6O6/c1-2-25-6(21)3-16-13(24)10-8(22)9(23)14(26-10)20-5-19-7-11(15)17-4-18-12(7)20/h4-5,8-10,14,22H,2-3H2,1H3,(H,16,24)(H2,15,17,18)/q-1/t8-,9-,10-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=60.4701 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.326 g/mol | logS: -2.14469 | SlogP: -1.7593 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0302194 | Sterimol/B1: 2.87363 | Sterimol/B2: 3.32781 | Sterimol/B3: 4.05171 | |||
| Sterimol/B4: 6.01826 | Sterimol/L: 19.5055 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 604.64 | Positive charged surface: 414.107 | Negative charged surface: 190.533 | Volume: 308.5 | |||
| Hydrophobic surface: 257.25 | Hydrophilic surface: 347.39 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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