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| SMILES: | P(OCC1OC(n2c3ncnc(OP(O)(O)=O)c3nc2)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H13N4O11P2/c15-6-4(1-23-26(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)25-27(20,21)22/h2-4,6-7,10,15H,1H2,(H2,17,18,19)(H2,20,21,22)/q-1/p-2/t4-,6+,7+,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=-33.0729 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.163 g/mol | logS: -0.73672 | SlogP: -4.8444 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.09902 | Sterimol/B1: 2.44636 | Sterimol/B2: 3.20197 | Sterimol/B3: 5.76023 | |||
| Sterimol/B4: 7.47357 | Sterimol/L: 16.9815 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 572.933 | Positive charged surface: 264.651 | Negative charged surface: 308.282 | Volume: 290.25 | |||
| Hydrophobic surface: 153.695 | Hydrophilic surface: 419.238 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 4 | 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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