 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2c(C#N)c1NN |
| InChI: | InChI=1/C12H14N7O4/c13-1-4-6-9(14)16-3-17-11(6)19(10(4)18-15)12-8(22)7(21)5(2-20)23-12/h3,5,7-8,12,18,20-21H,2,15H2,(H2,14,16,17)/q-1/t5-,7+,8+,12+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=51.0602 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.289 g/mol | logS: -1.73996 | SlogP: -1.68402 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.052069 | Sterimol/B1: 2.47753 | Sterimol/B2: 3.00226 | Sterimol/B3: 3.03419 | |||
| Sterimol/B4: 8.7081 | Sterimol/L: 13.2357 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 498.195 | Positive charged surface: 338.935 | Negative charged surface: 153.034 | Volume: 265.125 | |||
| Hydrophobic surface: 164.779 | Hydrophilic surface: 333.416 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 1 | ||||
|
