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| SMILES: | P(OCC1OC(n2c3ncnc(OP(O)(O)=O)c3nc2)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H14N4O11P2/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/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/p-2/t4-,6+,7-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=-37.5109 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.171 g/mol | logS: -0.6652 | SlogP: -5.2826 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0586496 | Sterimol/B1: 2.48788 | Sterimol/B2: 2.70748 | Sterimol/B3: 3.95949 | |||
| Sterimol/B4: 8.75486 | Sterimol/L: 15.188 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.248 | Positive charged surface: 287.113 | Negative charged surface: 280.134 | Volume: 294.625 | |||
| Hydrophobic surface: 139.211 | Hydrophilic surface: 428.037 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 10 | 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: 1 | Oprea's lead like rule: 0 | ||||
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