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| SMILES: | S(C)c1ncnc2n(ccc12)C1OC(COP(O)(O)=O)C(O)C1O |
| InChI: | InChI=1/C12H16N3O7PS/c1-24-11-6-2-3-15(10(6)13-5-14-11)12-9(17)8(16)7(22-12)4-21-23(18,19)20/h2-3,5,7-9,12,16-17H,4H2,1H3,(H2,18,19,20)/t7-,8+,9-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=-0.161924 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.314 g/mol | logS: -2.39354 | SlogP: -1.093 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0609768 | Sterimol/B1: 3.07784 | Sterimol/B2: 3.56493 | Sterimol/B3: 3.66829 | |||
| Sterimol/B4: 6.58318 | Sterimol/L: 17.8918 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.157 | Positive charged surface: 366.517 | Negative charged surface: 222.989 | Volume: 299.125 | |||
| Hydrophobic surface: 247.159 | Hydrophilic surface: 347.998 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules
