 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Brc1n(c2ncnc(N)c2c1C#N)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C12H11BrN5O4/c13-9-4(1-14)6-10(15)16-3-17-11(6)18(9)12-8(21)7(20)5(2-19)22-12/h3,5,7-8,12,19-20H,2H2,(H2,15,16,17)/q-1/t5-,7-,8-,12+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=45.9956 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.155 g/mol | logS: -3.12954 | SlogP: -0.207116 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0858974 | Sterimol/B1: 2.47322 | Sterimol/B2: 3.50308 | Sterimol/B3: 3.53673 | |||
| Sterimol/B4: 8.30982 | Sterimol/L: 12.8487 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 492.831 | Positive charged surface: 264.549 | Negative charged surface: 223.104 | Volume: 273.125 | |||
| Hydrophobic surface: 216.004 | Hydrophilic surface: 276.827 | |||||
| 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 | ||||
|
