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| SMILES: | P1(OC2C(OC(n3c4ncnc(N)c4cc3)C2O)CO1)(=O)[O-] |
| InChI: | InChI=1/C11H13N4O6P/c12-9-5-1-2-15(10(5)14-4-13-9)11-7(16)8-6(20-11)3-19-22(17,18)21-8/h1-2,4,6-8,11,16H,3H2,(H,17,18)(H2,12,13,14)/p-1/t6-,7-,8+,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=10.9308 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.213 g/mol | logS: -1.8611 | SlogP: -1.8191 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100557 | Sterimol/B1: 3.03727 | Sterimol/B2: 3.17774 | Sterimol/B3: 4.10843 | |||
| Sterimol/B4: 6.42143 | Sterimol/L: 13.3827 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 474.159 | Positive charged surface: 294.85 | Negative charged surface: 174.076 | Volume: 251.625 | |||
| Hydrophobic surface: 179.097 | Hydrophilic surface: 295.062 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 2 | 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: 1 | ||||
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