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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-/m0/s1 |
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Potential Energy Epot(MMFF94)=10.6429 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: 0.0953417 | Sterimol/B1: 3.25578 | Sterimol/B2: 3.32543 | Sterimol/B3: 3.77171 | |||
| Sterimol/B4: 6.06097 | Sterimol/L: 13.8623 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 471.799 | Positive charged surface: 230.249 | Negative charged surface: 241.549 | Volume: 240.625 | |||
| Hydrophobic surface: 131.122 | Hydrophilic surface: 340.677 | |||||
| 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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