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| SMILES: | P(OCC1OC(N2C=CC(=NC2=O)N)CC1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p-2/t5-,6+,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=4.54826 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: 0.0937265 | Sterimol/B1: 2.68708 | Sterimol/B2: 4.16385 | Sterimol/B3: 4.76019 | |||
| Sterimol/B4: 5.72646 | Sterimol/L: 15.2686 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 488.268 | Positive charged surface: 247.211 | Negative charged surface: 241.057 | Volume: 232.625 | |||
| Hydrophobic surface: 163.434 | Hydrophilic surface: 324.834 | |||||
| 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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