 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1N=CNC2=O)C(NO)=N |
| InChI: | InChI=1/C12H14N5O6/c13-9(16-22)4-1-17(10-6(4)11(21)15-3-14-10)12-8(20)7(19)5(2-18)23-12/h1,3,5,7-8,12,18-19,22H,2H2,(H2,13,16)(H,14,15,21)/q-1/t5-,7+,8+,12+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=40.5347 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.273 g/mol | logS: -0.6286 | SlogP: -1.65933 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0905383 | Sterimol/B1: 3.09773 | Sterimol/B2: 3.90796 | Sterimol/B3: 4.05824 | |||
| Sterimol/B4: 7.79027 | Sterimol/L: 13.478 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 494.048 | Positive charged surface: 290.974 | Negative charged surface: 203.074 | Volume: 261.875 | |||
| Hydrophobic surface: 154.896 | Hydrophilic surface: 339.152 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
