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| SMILES: | O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NC1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C14H20N3O9/c18-3-5-8(20)10(22)12(25-5)15-7-1-2-17(14(24)16-7)13-11(23)9(21)6(4-19)26-13/h1-2,5-6,8-13,18-21,23H,3-4H2,(H,15,16,24)/q-1/t5-,6-,8+,9+,10+,11+,12+,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=49.6951 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.326 g/mol | logS: 0.39747 | SlogP: -3.76 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0778716 | Sterimol/B1: 2.56139 | Sterimol/B2: 3.7937 | Sterimol/B3: 4.20737 | |||
| Sterimol/B4: 5.62143 | Sterimol/L: 16.3245 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.075 | Positive charged surface: 379.672 | Negative charged surface: 196.403 | Volume: 306.875 | |||
| Hydrophobic surface: 284.423 | Hydrophilic surface: 291.652 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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