 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Brc1nc(NC(=O)C)cc2n(cnc12)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C13H14BrN4O5/c1-5(20)16-8-2-6-9(12(14)17-8)15-4-18(6)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)=53.8338 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.182 g/mol | logS: -1.99892 | SlogP: 0.2974 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0417392 | Sterimol/B1: 3.00458 | Sterimol/B2: 3.08168 | Sterimol/B3: 3.36411 | |||
| Sterimol/B4: 8.22939 | Sterimol/L: 16.0202 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 547.225 | Positive charged surface: 292.783 | Negative charged surface: 254.442 | Volume: 292 | |||
| Hydrophobic surface: 336.856 | Hydrophilic surface: 210.369 | |||||
| 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 | ||||
|
