 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CC(O)C(O)C([O-])C1n1c2c(nc1)ncnc2NCc1ccccc1 |
| InChI: | InChI=1/C17H18N5O4/c23-11-7-26-17(14(25)13(11)24)22-9-21-16-12(22)15(19-8-20-16)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,18,19,20)/q-1/t11-,13-,14-,17+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=42.469 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.362 g/mol | logS: -2.87768 | SlogP: 0.85 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.168138 | Sterimol/B1: 3.62114 | Sterimol/B2: 3.80138 | Sterimol/B3: 4.00693 | |||
| Sterimol/B4: 9.07878 | Sterimol/L: 12.5291 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 560.244 | Positive charged surface: 360.956 | Negative charged surface: 199.289 | Volume: 317.375 | |||
| Hydrophobic surface: 354.213 | Hydrophilic surface: 206.031 | |||||
| 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 | ||||
|
