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| SMILES: | Brc1nc2c(ncnc2N)n1C1OC(O)(C)C([O-])C1O |
| InChI: | InChI=1/C10H11BrN5O4/c1-10(19)5(18)4(17)8(20-10)16-7-3(15-9(16)11)6(12)13-2-14-7/h2,4-5,8,17,19H,1H3,(H2,12,13,14)/q-1/t4-,5-,8+,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=39.0682 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.133 g/mol | logS: -3.1095 | SlogP: -0.3362 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114543 | Sterimol/B1: 2.49003 | Sterimol/B2: 3.74794 | Sterimol/B3: 4.81628 | |||
| Sterimol/B4: 6.95706 | Sterimol/L: 12.649 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 460.155 | Positive charged surface: 244.716 | Negative charged surface: 215.44 | Volume: 246.625 | |||
| Hydrophobic surface: 197.444 | Hydrophilic surface: 262.711 | |||||
| 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 | ||||
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