 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C(O)CO)C(O)C([O-])C1n1c2nc(nc(N)c2nc1)NC(=O)C |
| InChI: | InChI=1/C13H17N6O6/c1-4(21)16-13-17-10(14)6-11(18-13)19(3-15-6)12-8(24)7(23)9(25-12)5(22)2-20/h3,5,7-9,12,20,22-23H,2H2,1H3,(H3,14,16,17,18,21)/q-1/t5-,7+,8+,9+,12+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=42.2758 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.315 g/mol | logS: -1.64285 | SlogP: -2.127 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141735 | Sterimol/B1: 2.28676 | Sterimol/B2: 4.77284 | Sterimol/B3: 5.17574 | |||
| Sterimol/B4: 7.91324 | Sterimol/L: 14.9097 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 565.158 | Positive charged surface: 380.118 | Negative charged surface: 185.04 | Volume: 293.125 | |||
| Hydrophobic surface: 248.405 | Hydrophilic surface: 316.753 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | 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: 1 | Oprea's lead like rule: 1 | ||||
|
