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| SMILES: | O1C(CO)C([NH+](C)C)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C12H17N6O3/c1-17(2)8-6(3-19)21-12(9(8)20)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H2,13,14,15)/q-1/p+1/t6-,8+,9-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=61.7392 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 294.315 g/mol | logS: -1.11024 | SlogP: -2.2941 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112463 | Sterimol/B1: 2.65411 | Sterimol/B2: 3.47766 | Sterimol/B3: 4.57982 | |||
| Sterimol/B4: 5.88934 | Sterimol/L: 14.986 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 501.644 | Positive charged surface: 391.326 | Negative charged surface: 110.319 | Volume: 268 | |||
| Hydrophobic surface: 223.324 | Hydrophilic surface: 278.32 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 1 | |||
| 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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