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| SMILES: | P(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(=O)(N)N |
| InChI: | InChI=1/C10H15N7O5P/c11-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(22-10)1-21-23(12,13)20/h2-4,6-7,10,18H,1H2,(H2,11,14,15)(H4,12,13,20)/q-1/t4-,6+,7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=-22.3248 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.248 g/mol | logS: -1.17486 | SlogP: -2.4667 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103671 | Sterimol/B1: 2.49933 | Sterimol/B2: 3.55167 | Sterimol/B3: 5.4408 | |||
| Sterimol/B4: 5.63306 | Sterimol/L: 16.2945 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 545.331 | Positive charged surface: 368.154 | Negative charged surface: 177.177 | Volume: 271.25 | |||
| Hydrophobic surface: 142.052 | Hydrophilic surface: 403.279 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 1 | 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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