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| SMILES: | P(OC1CC(OC1CO)N1C=CC(=NC1=O)N)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(6(4-13)18-8)19-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p-2/t5-,6-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=-13.3968 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 305.183 g/mol | logS: -0.40734 | SlogP: -3.4561 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.230503 | Sterimol/B1: 3.62139 | Sterimol/B2: 4.54033 | Sterimol/B3: 5.0069 | |||
| Sterimol/B4: 5.03369 | Sterimol/L: 12.7248 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 463.19 | Positive charged surface: 243.959 | Negative charged surface: 219.231 | Volume: 231.875 | |||
| Hydrophobic surface: 159.844 | Hydrophilic surface: 303.346 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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