 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C([O-])CO)/C(=N\C(CC(=O)N)C(=O)[O-])/C(=N/C(CC(=O)N)C(=O )[O-])/C1=O |
| InChI: | InChI=1/C14H17N4O10/c15-7(21)1-4(12(23)24)17-9-10(14(27)28-11(9)6(20)3-19)18-5(13(25)26)2-8(16)22/h4-6,11,19H,1-3H2,(H2,15,21)(H2,16,22)(H,23,24)(H,25,26)/q-1/p-2/b17-9-,18-10-/t4-,5-,6+,11-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=102.659 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.292 g/mol | logS: -1.49977 | SlogP: -6.427 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.278824 | Sterimol/B1: 2.31013 | Sterimol/B2: 4.41056 | Sterimol/B3: 4.7012 | |||
| Sterimol/B4: 8.50707 | Sterimol/L: 12.2273 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 558.147 | Positive charged surface: 265.246 | Negative charged surface: 292.901 | Volume: 312.125 | |||
| Hydrophobic surface: 144.92 | Hydrophilic surface: 413.227 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 5 | 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: 0 | ||||
|
