 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C)C(O)C(O)C([O-])C1n1c2nc(nc(N)c2nc1)N |
| InChI: | InChI=1/C11H15N6O4/c1-3-5(18)6(19)7(20)10(21-3)17-2-14-4-8(12)15-11(13)16-9(4)17/h2-3,5-7,10,18-19H,1H3,(H4,12,13,15,16)/q-1/t3-,5+,6+,7+,10-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=22.3192 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 295.279 g/mol | logS: -1.68403 | SlogP: -1.4756 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.144542 | Sterimol/B1: 2.3621 | Sterimol/B2: 2.79989 | Sterimol/B3: 5.79447 | |||
| Sterimol/B4: 6.21442 | Sterimol/L: 13.3719 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 484.804 | Positive charged surface: 346.71 | Negative charged surface: 138.094 | Volume: 246 | |||
| Hydrophobic surface: 173.984 | Hydrophilic surface: 310.82 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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 | ||||
|
