 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1n1ncc2c1ncnc2NO |
| InChI: | InChI=1/C10H12N5O5/c16-2-5-6(17)7(18)10(20-5)15-9-4(1-13-15)8(14-19)11-3-12-9/h1,3,5-7,10,16-17,19H,2H2,(H,11,12,14)/q-1/t5-,6+,7-,10-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=68.9977 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 282.236 g/mol | logS: -0.70061 | SlogP: -1.2274 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0736948 | Sterimol/B1: 2.73982 | Sterimol/B2: 3.04538 | Sterimol/B3: 3.54102 | |||
| Sterimol/B4: 5.96531 | Sterimol/L: 13.8759 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 455.757 | Positive charged surface: 300.841 | Negative charged surface: 149.409 | Volume: 228.125 | |||
| Hydrophobic surface: 181.837 | Hydrophilic surface: 273.92 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| 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 | ||||
|
