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| SMILES: | P(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(O)(=O)N |
| InChI: | InChI=1/C10H14N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17H,1H2,(H2,11,13,14)(H3,12,19,20)/q-1/t4-,6+,7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=-28.0346 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.232 g/mol | logS: -0.99832 | SlogP: -2.4331 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0787727 | Sterimol/B1: 2.22117 | Sterimol/B2: 4.39868 | Sterimol/B3: 4.74663 | |||
| Sterimol/B4: 5.57255 | Sterimol/L: 16.0842 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.271 | Positive charged surface: 348.174 | Negative charged surface: 191.097 | Volume: 266.375 | |||
| Hydrophobic surface: 135.387 | Hydrophilic surface: 403.884 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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