 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(COC(=O)c2cccnc2)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C16H15N6O5/c17-13-10-14(20-6-19-13)22(7-21-10)15-12(24)11(23)9(27-15)5-26-16(25)8-2-1-3-18-4-8/h1-4,6-7,9,11-12,15,23H,5H2,(H2,17,19,20)/q-1/t9-,11-,12-,15+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=72.7878 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.333 g/mol | logS: -2.15467 | SlogP: -0.1866 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0748147 | Sterimol/B1: 3.39198 | Sterimol/B2: 4.06078 | Sterimol/B3: 4.39333 | |||
| Sterimol/B4: 6.46616 | Sterimol/L: 18.2366 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.18 | Positive charged surface: 404.956 | Negative charged surface: 190.224 | Volume: 314.125 | |||
| Hydrophobic surface: 311.092 | Hydrophilic surface: 284.088 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 1 | ||||
|
