 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1N1C=C(C=2C1=N/C(/NC=2N)=N\N)C#N |
| InChI: | InChI=1/C12H14N7O4/c13-1-4-2-19(11-8(22)7(21)5(3-20)23-11)10-6(4)9(14)16-12(17-10)18-15/h2,5,7-8,11,20-21H,3,15H2,(H3,14,16,17,18)/q-1/t5-,7+,8-,11-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=65.3479 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.289 g/mol | logS: -1.08271 | SlogP: -3.01162 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.067865 | Sterimol/B1: 2.77406 | Sterimol/B2: 3.51683 | Sterimol/B3: 3.79522 | |||
| Sterimol/B4: 8.42456 | Sterimol/L: 12.6293 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 492.77 | Positive charged surface: 320.815 | Negative charged surface: 171.955 | Volume: 267.5 | |||
| Hydrophobic surface: 139.021 | Hydrophilic surface: 353.749 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | 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: 1 | Oprea's lead like rule: 1 | ||||
|
