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| SMILES: | P(OCC1OC(n2c3ncnc4N(N=C(N)c(c34)c2)C)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C13H17N6O7P/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(21)8(20)6(26-13)3-25-27(22,23)24/h2,4,6,8-9,13,20-21H,3H2,1H3,(H2,14,17)(H2,22,23,24)/p-2/t6-,8+,9+,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.1671 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.272 g/mol | logS: -1.8133 | SlogP: -4.0088 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0774319 | Sterimol/B1: 3.96122 | Sterimol/B2: 4.2216 | Sterimol/B3: 4.69958 | |||
| Sterimol/B4: 5.7735 | Sterimol/L: 16.7369 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 580.493 | Positive charged surface: 353.215 | Negative charged surface: 222.786 | Volume: 309 | |||
| Hydrophobic surface: 206.82 | Hydrophilic surface: 373.673 | |||||
| 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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