 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(NCc2nc3c(nc2C)nc(nc3N)N)c c1 |
| InChI: | InChI=1/C20H22N8O5/c1-9-13(25-15-16(21)27-20(22)28-17(15)24-9)8-23-11-4-2-10(3-5-11)18(31)26-12(19(32)33)6-7-14(29)30/h2-5,12,23H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,21,22,24,27,28)/p-2/t12-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=85.9977 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.431 g/mol | logS: -3.95183 | SlogP: -1.85048 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0403041 | Sterimol/B1: 3.29057 | Sterimol/B2: 3.51926 | Sterimol/B3: 5.23814 | |||
| Sterimol/B4: 6.81861 | Sterimol/L: 21.2068 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 720.249 | Positive charged surface: 426.375 | Negative charged surface: 293.874 | Volume: 393.875 | |||
| Hydrophobic surface: 269.479 | Hydrophilic surface: 450.77 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
