 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCC#C)c2nc1 |
| InChI: | InChI=1/C13H14N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h1,5-7,9-10,13,19-20H,3-4H2,(H,14,15,16)/q-1/t7-,9+,10+,13-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=50.4734 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 304.286 g/mol | logS: -2.02843 | SlogP: -0.983392 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.048297 | Sterimol/B1: 2.35514 | Sterimol/B2: 3.53355 | Sterimol/B3: 3.70205 | |||
| Sterimol/B4: 6.89418 | Sterimol/L: 16.4902 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 523.29 | Positive charged surface: 332.492 | Negative charged surface: 190.797 | Volume: 266.5 | |||
| Hydrophobic surface: 287.865 | Hydrophilic surface: 235.425 | |||||
| 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 | ||||
|
