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| SMILES: | P(OCC1OC(n2c3ncnc(NCc4occc4)c3nc2)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C15H18N5O8P/c21-11-9(5-27-29(23,24)25)28-15(12(11)22)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-26-8/h1-3,6-7,9,11-12,15,21-22H,4-5H2,(H,16,17,18)(H2,23,24,25)/p-2/t9-,11+,12+,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=16.5196 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.294 g/mol | logS: -2.48835 | SlogP: -2.2124 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.050184 | Sterimol/B1: 2.79688 | Sterimol/B2: 3.18841 | Sterimol/B3: 4.51379 | |||
| Sterimol/B4: 7.78226 | Sterimol/L: 18.8646 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.535 | Positive charged surface: 349.56 | Negative charged surface: 264.975 | Volume: 331.625 | |||
| Hydrophobic surface: 325.237 | Hydrophilic surface: 289.298 | |||||
| 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: 1 | ||||
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