 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C#C)(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1C |
| InChI: | InChI=1/C13H14N5O4/c1-3-13(4-19)9(21)8(20)12(22-13)18-6(2)17-7-10(14)15-5-16-11(7)18/h1,5,8-9,12,19,21H,4H2,2H3,(H2,14,15,16)/q-1/t8-,9+,12-,13+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=61.6331 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 304.286 g/mol | logS: -1.94514 | SlogP: -1.13447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137783 | Sterimol/B1: 2.1212 | Sterimol/B2: 3.83189 | Sterimol/B3: 4.73339 | |||
| Sterimol/B4: 8.91464 | Sterimol/L: 13.2861 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 492.361 | Positive charged surface: 317.063 | Negative charged surface: 175.298 | Volume: 265.625 | |||
| Hydrophobic surface: 247.043 | Hydrophilic surface: 245.318 | |||||
| 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 | ||||
|
