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| SMILES: | P(OCC1OC(N2C=C(C)C(=NC2=O)N)CC1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/p-2/t6-,7+,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=6.70486 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.21 g/mol | logS: -0.42429 | SlogP: -3.066 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116915 | Sterimol/B1: 2.49837 | Sterimol/B2: 4.03029 | Sterimol/B3: 5.02159 | |||
| Sterimol/B4: 6.01924 | Sterimol/L: 15.069 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 511.134 | Positive charged surface: 269.485 | Negative charged surface: 241.65 | Volume: 249.875 | |||
| Hydrophobic surface: 202.055 | Hydrophilic surface: 309.079 | |||||
| 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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