 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C\1N(C)C(=O)NC(=O)/C/1=C/NC(CC(O)=O)C(O)=O |
| InChI: | InChI=1/C10H11N3O7/c1-13-8(17)4(7(16)12-10(13)20)3-11-5(9(18)19)2-6(14)15/h3,5,11H,2H2,1H3,(H,14,15)(H,18,19)(H,12,16,20)/b4-3+/t5-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=3.32162 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 285.212 g/mol | logS: -0.3445 | SlogP: -1.904 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116691 | Sterimol/B1: 2.55056 | Sterimol/B2: 4.22148 | Sterimol/B3: 4.62435 | |||
| Sterimol/B4: 5.14254 | Sterimol/L: 13.0847 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 470.934 | Positive charged surface: 295.524 | Negative charged surface: 175.41 | Volume: 225 | |||
| Hydrophobic surface: 145.621 | Hydrophilic surface: 325.313 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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: 1 | ||||
|
