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| SMILES: | Brc1c2c(ncnc2NC)n(c1)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C12H14BrN4O4/c1-14-10-7-5(13)2-17(11(7)16-4-15-10)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-19H,3H2,1H3,(H,14,15,16)/q-1/t6-,8+,9-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=48.2348 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.172 g/mol | logS: -2.54293 | SlogP: 0.3807 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0673975 | Sterimol/B1: 3.40678 | Sterimol/B2: 3.64762 | Sterimol/B3: 4.94821 | |||
| Sterimol/B4: 4.98869 | Sterimol/L: 14.6722 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 512.293 | Positive charged surface: 311.334 | Negative charged surface: 195.854 | Volume: 273.375 | |||
| Hydrophobic surface: 312.861 | Hydrophilic surface: 199.432 | |||||
| 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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