 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(nc(c2nc1)C#N)N |
| InChI: | InChI=1/C11H11N6O4/c12-1-4-6-9(16-11(13)15-4)17(3-14-6)10-8(20)7(19)5(2-18)21-10/h3,5,7-8,10,18-19H,2H2,(H2,13,15,16)/q-1/t5-,7+,8-,10-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=34.7694 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 291.247 g/mol | logS: -1.82853 | SlogP: -1.57462 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111943 | Sterimol/B1: 3.8235 | Sterimol/B2: 3.98426 | Sterimol/B3: 4.01504 | |||
| Sterimol/B4: 6.39767 | Sterimol/L: 13.1303 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 479.101 | Positive charged surface: 305.165 | Negative charged surface: 173.936 | Volume: 241.625 | |||
| Hydrophobic surface: 139.385 | Hydrophilic surface: 339.716 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
|
