 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(Cc1[nH+]c[nH]c1)C(=O)[O-])C([NH3+])CC(C)C |
| InChI: | InChI=1/C12H20N4O3/c1-7(2)3-9(13)11(17)16-10(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/p+1/t9-,10+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=13.0182 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 269.325 g/mol | logS: -1.80791 | SlogP: -2.73743 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0685546 | Sterimol/B1: 2.71378 | Sterimol/B2: 3.25912 | Sterimol/B3: 4.13342 | |||
| Sterimol/B4: 6.65562 | Sterimol/L: 15.7092 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 509.016 | Positive charged surface: 396.831 | Negative charged surface: 112.185 | Volume: 261.625 | |||
| Hydrophobic surface: 216.429 | Hydrophilic surface: 292.587 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 3 | |||
| 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: 1 | ||||
|
