 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C(O)C)C(O)C([O-])C1n1c2NC=NC(=O)c2nc1 |
| InChI: | InChI=1/C11H13N4O5/c1-4(16)8-6(17)7(18)11(20-8)15-3-14-5-9(15)12-2-13-10(5)19/h2-4,6-8,11,16-17H,1H3,(H,12,13,19)/q-1/t4-,6+,7-,8-,11-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=63.2268 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 281.248 g/mol | logS: -1.01346 | SlogP: -0.9892 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.046227 | Sterimol/B1: 2.72418 | Sterimol/B2: 2.83887 | Sterimol/B3: 3.29283 | |||
| Sterimol/B4: 6.05507 | Sterimol/L: 13.7921 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 452.201 | Positive charged surface: 287.578 | Negative charged surface: 164.623 | Volume: 231.125 | |||
| Hydrophobic surface: 208.975 | Hydrophilic surface: 243.226 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| 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 | ||||
|
