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| SMILES: | P(OCC1OC(n2cncc2N)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/p-2/t4-,6+,7+,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=13.8394 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 293.172 g/mol | logS: 0.58954 | SlogP: -4.0449 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11316 | Sterimol/B1: 3.08383 | Sterimol/B2: 3.17996 | Sterimol/B3: 3.8078 | |||
| Sterimol/B4: 4.22259 | Sterimol/L: 14.5959 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 435.208 | Positive charged surface: 258.23 | Negative charged surface: 176.978 | Volume: 218 | |||
| Hydrophobic surface: 185.535 | Hydrophilic surface: 249.673 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| 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: 0 | ||||
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