 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=CNC(=O)c2nc1NCc1ccccc1 |
| InChI: | InChI=1/C17H18N5O5/c23-7-10-12(24)13(25)16(27-10)22-14-11(15(26)20-8-19-14)21-17(22)18-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,23-24H,6-7H2,(H,18,21)(H,19,20,26)/q-1/t10-,12-,13-,16-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=53.866 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.361 g/mol | logS: -2.85235 | SlogP: 0.31 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0640133 | Sterimol/B1: 3.25546 | Sterimol/B2: 3.57613 | Sterimol/B3: 5.11443 | |||
| Sterimol/B4: 7.02545 | Sterimol/L: 15.3837 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.526 | Positive charged surface: 369.721 | Negative charged surface: 211.805 | Volume: 323.625 | |||
| Hydrophobic surface: 358.134 | Hydrophilic surface: 223.392 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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 | ||||
|
