 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1N1c2ncnc(N)c2N(C)C1=O |
| InChI: | InChI=1/C11H14N5O5/c1-15-5-8(12)13-3-14-9(5)16(11(15)20)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,13,14)/q-1/t4-,6+,7+,10+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=35.9336 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 296.263 g/mol | logS: -0.27694 | SlogP: -1.6878 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12056 | Sterimol/B1: 2.94093 | Sterimol/B2: 3.55029 | Sterimol/B3: 4.77275 | |||
| Sterimol/B4: 6.80517 | Sterimol/L: 12.7707 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 469.643 | Positive charged surface: 335.627 | Negative charged surface: 134.016 | Volume: 244.25 | |||
| Hydrophobic surface: 204.107 | Hydrophilic surface: 265.536 | |||||
| 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 | ||||
|
