 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C([NH+](C)C)C1N1C=CC(=NC1=O)N |
| InChI: | InChI=1/C12H19N4O5/c1-15(2)8-10(19)9(18)6(5-17)21-11(8)16-4-3-7(13)14-12(16)20/h3-4,6,8-11,17-18H,5H2,1-2H3,(H2,13,14,20)/q-1/p+1/t6-,8+,9+,10+,11-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=39.1373 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.315 g/mol | logS: -0.01743 | SlogP: -3.3168 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.193498 | Sterimol/B1: 2.42252 | Sterimol/B2: 3.79493 | Sterimol/B3: 6.35026 | |||
| Sterimol/B4: 6.83026 | Sterimol/L: 12.7818 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 481.437 | Positive charged surface: 343.203 | Negative charged surface: 138.234 | Volume: 268.875 | |||
| Hydrophobic surface: 224.28 | Hydrophilic surface: 257.157 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
