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| SMILES: | Brc1c2c(n(c1)C1OC(CO)C(O)C1[O-])N=CNC2=O |
| InChI: | InChI=1/C11H11BrN3O5/c12-4-1-15(9-6(4)10(19)14-3-13-9)11-8(18)7(17)5(2-16)20-11/h1,3,5,7-8,11,16-17H,2H2,(H,13,14,19)/q-1/t5-,7+,8+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=36.1583 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.129 g/mol | logS: -1.46272 | SlogP: -0.201 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11589 | Sterimol/B1: 3.3923 | Sterimol/B2: 4.13388 | Sterimol/B3: 4.17839 | |||
| Sterimol/B4: 5.79078 | Sterimol/L: 13.2887 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 479.264 | Positive charged surface: 250.013 | Negative charged surface: 229.251 | Volume: 249.625 | |||
| Hydrophobic surface: 242.509 | Hydrophilic surface: 236.755 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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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