 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1n1c2NC(=O)NC(=O)c2[n+](c1)C |
| InChI: | InChI=1/C11H14N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-17H,2H2,1H3,(H2,12,13,19,20)/t4-,6+,7-,10-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-15.7369 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 298.255 g/mol | logS: -0.40604 | SlogP: -1.9077 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.064288 | Sterimol/B1: 2.37848 | Sterimol/B2: 3.11246 | Sterimol/B3: 3.44318 | |||
| Sterimol/B4: 8.25209 | Sterimol/L: 12.8455 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 468.24 | Positive charged surface: 331.317 | Negative charged surface: 136.923 | Volume: 240.75 | |||
| Hydrophobic surface: 172.36 | Hydrophilic surface: 295.88 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 3 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
