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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1CC(=O)N |
| InChI: | InChI=1/C12H15N6O5/c13-5(20)1-6-17-7-10(14)15-3-16-11(7)18(6)12-9(22)8(21)4(2-19)23-12/h3-4,8-9,12,19,21H,1-2H2,(H2,13,20)(H2,14,15,16)/q-1/t4-,8+,9-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=63.0637 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.289 g/mol | logS: -1.17961 | SlogP: -2.41853 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0997174 | Sterimol/B1: 2.34549 | Sterimol/B2: 3.62251 | Sterimol/B3: 4.45767 | |||
| Sterimol/B4: 8.56604 | Sterimol/L: 12.3543 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 513.669 | Positive charged surface: 361.574 | Negative charged surface: 152.094 | Volume: 266.625 | |||
| Hydrophobic surface: 156.088 | Hydrophilic surface: 357.581 | |||||
| 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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