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| SMILES: | O1C(CO)C(O)C([O-])C1n1nnc2c1nc(nc2NCCCC)N |
| InChI: | InChI=1/C13H20N7O4/c1-2-3-4-15-10-7-11(17-13(14)16-10)20(19-18-7)12-9(23)8(22)6(5-21)24-12/h6,8-9,12,21-22H,2-5H2,1H3,(H3,14,15,16,17)/q-1/t6-,8+,9-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=35.087 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.348 g/mol | logS: -1.82868 | SlogP: -0.8393 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0392363 | Sterimol/B1: 2.94649 | Sterimol/B2: 3.79955 | Sterimol/B3: 3.89238 | |||
| Sterimol/B4: 7.34416 | Sterimol/L: 18.106 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.062 | Positive charged surface: 414.507 | Negative charged surface: 177.555 | Volume: 297.375 | |||
| Hydrophobic surface: 270.592 | Hydrophilic surface: 321.47 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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