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| SMILES: | O1C(CO)C(O)C(O)C1n1nc(nc1)C(NCC(=O)[O-])=N |
| InChI: | InChI=1/C10H15N5O6/c11-8(12-1-5(17)18)9-13-3-15(14-9)10-7(20)6(19)4(2-16)21-10/h3-4,6-7,10,16,19-20H,1-2H2,(H2,11,12)(H,17,18)/p-1/t4-,6+,7-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=82.7584 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.251 g/mol | logS: 0.12302 | SlogP: -4.35003 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0610342 | Sterimol/B1: 3.36636 | Sterimol/B2: 3.37198 | Sterimol/B3: 3.52623 | |||
| Sterimol/B4: 4.75038 | Sterimol/L: 15.7632 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 497.4 | Positive charged surface: 318.188 | Negative charged surface: 179.212 | Volume: 243 | |||
| Hydrophobic surface: 196.546 | Hydrophilic surface: 300.854 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 0 | ||||
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