 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1)C |
| InChI: | InChI=1/C11H13N4O5/c1-4-13-9-6(10(19)14-4)12-3-15(9)11-8(18)7(17)5(2-16)20-11/h3,5,7-8,11,16-17H,2H2,1H3,(H,13,14,19)/q-1/t5-,7+,8-,11-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=57.738 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 281.248 g/mol | logS: -0.79733 | SlogP: -1.1784 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108456 | Sterimol/B1: 3.09991 | Sterimol/B2: 3.54284 | Sterimol/B3: 4.29264 | |||
| Sterimol/B4: 6.37736 | Sterimol/L: 13.6842 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 466.794 | Positive charged surface: 290.04 | Negative charged surface: 176.755 | Volume: 234.625 | |||
| Hydrophobic surface: 232.758 | Hydrophilic surface: 234.036 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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 | ||||
|
