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| SMILES: | P(OC1C(O)C(OC1n1c2ncnc(N)c2nc1)COP(=O)([O-])[O-])(=O)([O-])[ O-] |
| InChI: | InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-4/t4-,6+,7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=20.5201 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.171 g/mol | logS: -0.82392 | SlogP: -6.3189 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.159348 | Sterimol/B1: 2.54107 | Sterimol/B2: 4.81275 | Sterimol/B3: 6.09165 | |||
| Sterimol/B4: 7.48687 | Sterimol/L: 15.3283 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.207 | Positive charged surface: 263.314 | Negative charged surface: 318.893 | Volume: 293.625 | |||
| Hydrophobic surface: 120.397 | Hydrophilic surface: 461.81 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 6 | 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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