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| SMILES: | Brc1nc2c(ncnc2N)n1C1OC(COP(=O)([O-])[O-])C(O)C1[O-] |
| InChI: | InChI=1/C10H12BrN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17H,1H2,(H2,12,13,14)(H2,19,20,21)/q-1/p-2/t3-,5+,6-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=55.4445 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.096 g/mol | logS: -2.65695 | SlogP: -2.901 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114564 | Sterimol/B1: 3.22798 | Sterimol/B2: 3.66046 | Sterimol/B3: 5.64867 | |||
| Sterimol/B4: 5.66548 | Sterimol/L: 16.0685 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 543.462 | Positive charged surface: 235.777 | Negative charged surface: 307.685 | Volume: 281.375 | |||
| Hydrophobic surface: 177.072 | Hydrophilic surface: 366.39 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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