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| SMILES: | P(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=2.8321 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.182 g/mol | logS: -0.00303 | SlogP: -4.4853 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0678365 | Sterimol/B1: 2.79688 | Sterimol/B2: 3.47223 | Sterimol/B3: 3.63767 | |||
| Sterimol/B4: 6.65843 | Sterimol/L: 13.8301 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 470.099 | Positive charged surface: 231.026 | Negative charged surface: 239.073 | Volume: 238.125 | |||
| Hydrophobic surface: 130.31 | Hydrophilic surface: 339.789 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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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