 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1n1c2c(nc1)c(ncc2)N |
| InChI: | InChI=1/C11H13N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-17H,3H2,(H2,12,13)/q-1/t6-,8+,9+,11+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=52.1406 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 265.249 g/mol | logS: -0.1087 | SlogP: -0.8413 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0653329 | Sterimol/B1: 2.41315 | Sterimol/B2: 2.97302 | Sterimol/B3: 3.91355 | |||
| Sterimol/B4: 5.51439 | Sterimol/L: 13.83 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 450.836 | Positive charged surface: 314.563 | Negative charged surface: 136.272 | Volume: 226.5 | |||
| Hydrophobic surface: 226.411 | Hydrophilic surface: 224.425 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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 | ||||
|
