 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NC(=O)c1ccc(cc1)C |
| InChI: | InChI=1/C17H19N3O6/c1-9-2-4-10(5-3-9)15(24)18-12-6-7-20(17(25)19-12)16-14(23)13(22)11(8-21)26-16/h2-7,11,13-14,16,21-23H,8H2,1H3,(H,18,19,24,25)/t11-,13-,14+,16+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=93.8526 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.354 g/mol | logS: -2.59555 | SlogP: -0.48838 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0273705 | Sterimol/B1: 3.51474 | Sterimol/B2: 3.93179 | Sterimol/B3: 4.33027 | |||
| Sterimol/B4: 5.23425 | Sterimol/L: 18.6291 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 604.934 | Positive charged surface: 371.159 | Negative charged surface: 233.775 | Volume: 319.5 | |||
| Hydrophobic surface: 360.794 | Hydrophilic surface: 244.14 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.