 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1CC(=O)N |
| InChI: | InChI=1/C12H16N6O5/c13-5(20)1-6-17-7-10(14)15-3-16-11(7)18(6)12-9(22)8(21)4(2-19)23-12/h3-4,8-9,12,19,21-22H,1-2H2,(H2,13,20)(H2,14,15,16)/t4-,8+,9+,12+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=104.33 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.297 g/mol | logS: -1.10809 | SlogP: -2.85673 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.180167 | Sterimol/B1: 2.96998 | Sterimol/B2: 3.15723 | Sterimol/B3: 4.25061 | |||
| Sterimol/B4: 7.82946 | Sterimol/L: 12.6976 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 493.29 | Positive charged surface: 393.215 | Negative charged surface: 100.075 | Volume: 268.375 | |||
| Hydrophobic surface: 147.058 | Hydrophilic surface: 346.232 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | 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 | ||||
|
Ions/Tautomers related molecules
