 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC(=O)NC(=O)C1=CNC(CC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C9H9N3O7/c13-5(14)1-4(8(17)18)10-2-3-6(15)11-9(19)12-7(3)16/h2,4,10H,1H2,(H,13,14)(H,17,18)(H2,11,12,15,16,19)/p-2/t4-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=8.91084 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 269.169 g/mol | logS: -0.97139 | SlogP: -4.9156 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0789884 | Sterimol/B1: 3.08728 | Sterimol/B2: 3.98275 | Sterimol/B3: 4.24215 | |||
| Sterimol/B4: 4.7385 | Sterimol/L: 12.7862 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 432.655 | Positive charged surface: 189.089 | Negative charged surface: 243.567 | Volume: 203.25 | |||
| Hydrophobic surface: 61.6775 | Hydrophilic surface: 370.9775 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
