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| SMILES: | P(OCC1OC(C(O)C1O)c1nc([nH]n1)C(=O)N)(=O)([O-])[O-] |
| InChI: | InChI=1/C8H13N4O8P/c9-6(15)8-10-7(11-12-8)5-4(14)3(13)2(20-5)1-19-21(16,17)18/h2-5,13-14H,1H2,(H2,9,15)(H,10,11,12)(H2,16,17,18)/p-2/t2-,3+,4+,5-/m1/s1 |
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Potential Energy Epot(MMFF94)=38.1819 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.17 g/mol | logS: 0.51282 | SlogP: -5.0641 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101744 | Sterimol/B1: 3.27625 | Sterimol/B2: 3.61553 | Sterimol/B3: 4.6028 | |||
| Sterimol/B4: 4.71504 | Sterimol/L: 15.2063 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 490.594 | Positive charged surface: 253.786 | Negative charged surface: 236.808 | Volume: 231 | |||
| Hydrophobic surface: 99.048 | Hydrophilic surface: 391.546 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | 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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