 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1n1ncc2c1ncnc2N |
| InChI: | InChI=1/C10H12N5O4/c11-8-4-1-14-15(9(4)13-3-12-8)10-7(18)6(17)5(2-16)19-10/h1,3,5-7,10,16-17H,2H2,(H2,11,12,13)/q-1/t5-,6+,7+,10+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=50.0465 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 266.237 g/mol | logS: -0.89722 | SlogP: -1.4463 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0995665 | Sterimol/B1: 2.4086 | Sterimol/B2: 2.94771 | Sterimol/B3: 4.09224 | |||
| Sterimol/B4: 5.93022 | Sterimol/L: 13.7944 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 446.326 | Positive charged surface: 314.731 | Negative charged surface: 126.716 | Volume: 221.875 | |||
| Hydrophobic surface: 190.939 | Hydrophilic surface: 255.387 | |||||
| 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 | ||||
|
