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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1-c1ccccc1)N |
| InChI: | InChI=1/C16H16N5O5/c17-16-19-13-9(14(25)20-16)18-12(7-4-2-1-3-5-7)21(13)15-11(24)10(23)8(6-22)26-15/h1-5,8,10-11,15,22-23H,6H2,(H3,17,19,20,25)/q-1/t8-,10-,11-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=48.2302 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.334 g/mol | logS: -3.42284 | SlogP: -0.6151 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0978824 | Sterimol/B1: 3.36483 | Sterimol/B2: 3.96119 | Sterimol/B3: 6.02081 | |||
| Sterimol/B4: 6.19713 | Sterimol/L: 14.4053 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 535.769 | Positive charged surface: 317.923 | Negative charged surface: 217.845 | Volume: 303 | |||
| Hydrophobic surface: 287.824 | Hydrophilic surface: 247.945 | |||||
| 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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