 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1cc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])NC(=O)C |
| InChI: | InChI=1/C13H14ClN4O5/c1-5(20)16-8-2-6(14)9-12(17-8)18(4-15-9)13-11(22)10(21)7(3-19)23-13/h2,4,7,10-11,13,19,21H,3H2,1H3,(H,16,17,20)/q-1/t7-,10+,11+,13+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=54.4971 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.731 g/mol | logS: -2.56862 | SlogP: 0.1883 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0826405 | Sterimol/B1: 2.54946 | Sterimol/B2: 3.80328 | Sterimol/B3: 4.09443 | |||
| Sterimol/B4: 9.11745 | Sterimol/L: 13.9102 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 535.836 | Positive charged surface: 302.103 | Negative charged surface: 233.734 | Volume: 280.375 | |||
| Hydrophobic surface: 327.75 | Hydrophilic surface: 208.086 | |||||
| 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 | ||||
|
