 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Brc1n(c2ncnc(N)c2c1C(=O)N)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C12H13BrN5O5/c13-8-4(10(15)22)5-9(14)16-2-17-11(5)18(8)12-7(21)6(20)3(1-19)23-12/h2-3,6-7,12,19-20H,1H2,(H2,15,22)(H2,14,16,17)/q-1/t3-,6+,7-,12-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=37.9226 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.17 g/mol | logS: -3.03073 | SlogP: -0.9799 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103432 | Sterimol/B1: 2.56079 | Sterimol/B2: 3.8123 | Sterimol/B3: 4.47639 | |||
| Sterimol/B4: 8.53424 | Sterimol/L: 13.838 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 495.387 | Positive charged surface: 285.488 | Negative charged surface: 204.056 | Volume: 277.875 | |||
| Hydrophobic surface: 191.619 | Hydrophilic surface: 303.768 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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 | ||||
|
