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| SMILES: | P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6+,7-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=10.3688 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.208 g/mol | logS: -0.8933 | SlogP: -4.1017 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.040216 | Sterimol/B1: 2.56172 | Sterimol/B2: 3.16478 | Sterimol/B3: 3.17252 | |||
| Sterimol/B4: 6.17948 | Sterimol/L: 16.3632 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 502.92 | Positive charged surface: 311.138 | Negative charged surface: 191.782 | Volume: 255.375 | |||
| Hydrophobic surface: 176.851 | Hydrophilic surface: 326.069 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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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