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| SMILES: | BrC1=CN(C2OC(COP(=O)([O-])[O-])C(O)C2)C(=O)N=C1N |
| InChI: | InChI=1/C9H13BrN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/p-2/t5-,6+,7-/m1/s1 |
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Potential Energy Epot(MMFF94)=16.6956 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.079 g/mol | logS: -1.56642 | SlogP: -2.6246 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0988457 | Sterimol/B1: 3.20467 | Sterimol/B2: 4.37871 | Sterimol/B3: 4.90425 | |||
| Sterimol/B4: 5.49415 | Sterimol/L: 15.3182 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 519.773 | Positive charged surface: 217.511 | Negative charged surface: 302.262 | Volume: 260.375 | |||
| Hydrophobic surface: 206.599 | Hydrophilic surface: 313.174 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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