 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C(O)C(O)C1n1c2ncnc(NCc3occc3)c2nc1 |
| InChI: | InChI=1/C16H19N5O6/c22-5-9-11(23)12(24)13(25)16(27-9)21-7-20-10-14(18-6-19-15(10)21)17-4-8-2-1-3-26-8/h1-3,6-7,9,11-13,16,22-25H,4-5H2,(H,17,18,19)/t9-,11+,12+,13+,16+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=121.811 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.357 g/mol | logS: -2.35519 | SlogP: -0.6343 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0784828 | Sterimol/B1: 3.30269 | Sterimol/B2: 3.62991 | Sterimol/B3: 4.37923 | |||
| Sterimol/B4: 6.60032 | Sterimol/L: 16.8746 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.874 | Positive charged surface: 420.936 | Negative charged surface: 168.939 | Volume: 323 | |||
| Hydrophobic surface: 330.026 | Hydrophilic surface: 259.848 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | 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 | ||||
|
Ions/Tautomers related molecules
