 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(C(=O)[O-])C)C(N)CNC(=O)\C=C/C(=O)N |
| InChI: | InChI=1/C10H16N4O5/c1-5(10(18)19)14-9(17)6(11)4-13-8(16)3-2-7(12)15/h2-3,5-6H,4,11H2,1H3,(H2,12,15)(H,13,16)(H,14,17)(H,18,19)/p-1/b3-2-/t5-,6+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=28.2372 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 271.253 g/mol | logS: -0.99492 | SlogP: -4.274 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0668046 | Sterimol/B1: 2.26653 | Sterimol/B2: 2.70985 | Sterimol/B3: 4.98671 | |||
| Sterimol/B4: 6.14842 | Sterimol/L: 16.396 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 514.714 | Positive charged surface: 303.232 | Negative charged surface: 211.482 | Volume: 239 | |||
| Hydrophobic surface: 177.204 | Hydrophilic surface: 337.51 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
