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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1ncnc2N)-c1nc-2c(nn1)C(=O)c1c-2c ccc1 |
| InChI: | InChI=1/C21H16N7O5/c22-18-12-10(19-25-13-8-3-1-2-4-9(8)15(30)14(13)26-27-19)5-28(20(12)24-7-23-18)21-17(32)16(31)11(6-29)33-21/h1-5,7,11,16-17,21,29,31H,6H2,(H2,22,23,24)/q-1/t11-,16+,17-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=120.137 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 446.403 g/mol | logS: -5.46115 | SlogP: 0.2221 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0553856 | Sterimol/B1: 3.58006 | Sterimol/B2: 3.63999 | Sterimol/B3: 4.22342 | |||
| Sterimol/B4: 9.72225 | Sterimol/L: 16.1668 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.36 | Positive charged surface: 376.731 | Negative charged surface: 261.908 | Volume: 376.375 | |||
| Hydrophobic surface: 303.11 | Hydrophilic surface: 345.25 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 9 | 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: 1 | Oprea's lead like rule: 0 | ||||
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