 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(NCc2nc3c(nc(nc3N)N)nc2)cc 1 |
| InChI: | InChI=1/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/p-2/t12-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=83.3768 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 438.404 g/mol | logS: -3.63844 | SlogP: -2.1589 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0382309 | Sterimol/B1: 2.45799 | Sterimol/B2: 5.05276 | Sterimol/B3: 5.07868 | |||
| Sterimol/B4: 5.99882 | Sterimol/L: 21.2196 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.768 | Positive charged surface: 423.532 | Negative charged surface: 290.236 | Volume: 378.875 | |||
| Hydrophobic surface: 251.451 | Hydrophilic surface: 462.317 | |||||
| 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: 1 | ||||
|
