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| SMILES: | P(OC(=O)c1cccc(O)c1O)(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(O) =O |
| InChI: | InChI=1/C17H17N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-25H,4H2,(H,28,29)(H2,18,19,20)/q-1/t9-,12+,13+,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=11.4514 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 482.322 g/mol | logS: -2.47649 | SlogP: -1.1236 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0450397 | Sterimol/B1: 2.80059 | Sterimol/B2: 3.19541 | Sterimol/B3: 4.73207 | |||
| Sterimol/B4: 8.92807 | Sterimol/L: 19.1069 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.077 | Positive charged surface: 422.211 | Negative charged surface: 273.865 | Volume: 373.875 | |||
| Hydrophobic surface: 283.253 | Hydrophilic surface: 412.824 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 11 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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