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| SMILES: | O1C(CO)C(O)C([O-])C1N1C=2N=CN(C)C(=N)C=2NC1=O |
| InChI: | InChI=1/C11H14N5O5/c1-15-3-13-9-5(8(15)12)14-11(20)16(9)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,12,17-18H,2H2,1H3,(H,14,20)/q-1/b12-8+/t4-,6+,7+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=39.3485 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 296.263 g/mol | logS: -0.77071 | SlogP: -1.99113 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118088 | Sterimol/B1: 3.83589 | Sterimol/B2: 4.4079 | Sterimol/B3: 4.69231 | |||
| Sterimol/B4: 5.04668 | Sterimol/L: 12.5983 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 477.897 | Positive charged surface: 336.627 | Negative charged surface: 141.27 | Volume: 244.25 | |||
| Hydrophobic surface: 209.371 | Hydrophilic surface: 268.526 | |||||
| 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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