 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2c2c1ncnc2N)N |
| InChI: | InChI=1/C13H14N7O5/c14-8-4-5-10(18-13(15)19-11(5)24)20(9(4)17-2-16-8)12-7(23)6(22)3(1-21)25-12/h2-3,6-7,12,21-22H,1H2,(H2,14,16,17)(H3,15,18,19,24)/q-1/t3-,6+,7+,12+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=2.57804 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.299 g/mol | logS: -2.442 | SlogP: -2.1517 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.099087 | Sterimol/B1: 2.32617 | Sterimol/B2: 4.08954 | Sterimol/B3: 4.30183 | |||
| Sterimol/B4: 9.26606 | Sterimol/L: 13.3387 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 523.555 | Positive charged surface: 356.805 | Negative charged surface: 161.332 | Volume: 278.375 | |||
| Hydrophobic surface: 150.514 | Hydrophilic surface: 373.041 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 1 | ||||
|
