 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(nc(N)c2nc1)C |
| InChI: | InChI=1/C11H14N5O4/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(19)7(18)5(2-17)20-11/h3,5,7-8,11,17-18H,2H2,1H3,(H2,12,14,15)/q-1/t5-,7-,8-,11-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=48.9614 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 280.264 g/mol | logS: -1.02649 | SlogP: -1.13788 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0773764 | Sterimol/B1: 2.14064 | Sterimol/B2: 2.87935 | Sterimol/B3: 4.66558 | |||
| Sterimol/B4: 6.87366 | Sterimol/L: 13.2625 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 478.509 | Positive charged surface: 323.992 | Negative charged surface: 154.516 | Volume: 237.875 | |||
| Hydrophobic surface: 225.258 | Hydrophilic surface: 253.251 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
|
