 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(nc(N)c2nc1)C#CCC1CCCC1 |
| InChI: | InChI=1/C18H22N5O4/c19-16-13-17(22-12(21-16)7-3-6-10-4-1-2-5-10)23(9-20-13)18-15(26)14(25)11(8-24)27-18/h9-11,14-15,18,24-25H,1-2,4-6,8H2,(H2,19,21,22)/q-1/t11-,14-,15-,18-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=55.7541 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.405 g/mol | logS: -4.56269 | SlogP: 0.485508 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0554943 | Sterimol/B1: 3.79547 | Sterimol/B2: 4.65032 | Sterimol/B3: 5.57715 | |||
| Sterimol/B4: 6.88067 | Sterimol/L: 16.3395 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.496 | Positive charged surface: 451.217 | Negative charged surface: 193.279 | Volume: 341.375 | |||
| Hydrophobic surface: 378.268 | Hydrophilic surface: 266.228 | |||||
| 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 | ||||
|
