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| SMILES: | O1C(CO)C(O)C(O)C([O-])C1NC=1NC(=O)N(C)C(=O)C=1 |
| InChI: | InChI=1/C11H16N3O7/c1-14-6(16)2-5(13-11(14)20)12-10-9(19)8(18)7(17)4(3-15)21-10/h2,4,7-10,12,15,17-18H,3H2,1H3,(H,13,20)/q-1/t4-,7-,8-,9+,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=1.83714 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 302.263 g/mol | logS: 0.13767 | SlogP: -3.1629 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118949 | Sterimol/B1: 3.46247 | Sterimol/B2: 4.5231 | Sterimol/B3: 4.70892 | |||
| Sterimol/B4: 4.89285 | Sterimol/L: 13.6267 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 489.106 | Positive charged surface: 314.326 | Negative charged surface: 174.78 | Volume: 248.75 | |||
| Hydrophobic surface: 229.281 | Hydrophilic surface: 259.825 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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