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| SMILES: | Brc1c/2c(n(c1)C1OC(CO)C(O)C1[O-])N=CN\C\2=N/O |
| InChI: | InChI=1/C11H12BrN4O5/c12-4-1-16(10-6(4)9(15-20)13-3-14-10)11-8(19)7(18)5(2-17)21-11/h1,3,5,7-8,11,17-18,20H,2H2,(H,13,14,15)/q-1/t5-,7+,8+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=59.0548 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.144 g/mol | logS: -1.27794 | SlogP: -0.2054 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106317 | Sterimol/B1: 4.04447 | Sterimol/B2: 4.08127 | Sterimol/B3: 4.1009 | |||
| Sterimol/B4: 6.21758 | Sterimol/L: 13.9641 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 498.129 | Positive charged surface: 276.47 | Negative charged surface: 221.659 | Volume: 260.125 | |||
| Hydrophobic surface: 237.81 | Hydrophilic surface: 260.319 | |||||
| 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 | ||||
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