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| SMILES: | O1C(CO)C(O)C([O-])C1N1NC(=C2C1=NC(=NC2=O)N)c1ccccc1 |
| InChI: | InChI=1/C16H16N5O5/c17-16-18-13-9(14(25)19-16)10(7-4-2-1-3-5-7)20-21(13)15-12(24)11(23)8(6-22)26-15/h1-5,8,11-12,15,20,22-23H,6H2,(H2,17,19,25)/q-1/t8-,11-,12-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.1149 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.334 g/mol | logS: -2.54843 | SlogP: -1.6515 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0908461 | Sterimol/B1: 3.13089 | Sterimol/B2: 3.42254 | Sterimol/B3: 3.54634 | |||
| Sterimol/B4: 9.70025 | Sterimol/L: 14.0728 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.218 | Positive charged surface: 343.151 | Negative charged surface: 223.067 | Volume: 306.5 | |||
| Hydrophobic surface: 288.246 | Hydrophilic surface: 277.972 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 1 | 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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