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| SMILES: | Brc1nc2c(n1C1OC3C(OP(OC3)(=O)[O-])C1O)N=C(NC2=O)N |
| InChI: | InChI=1/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/p-1/t2-,4+,5-,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=-1.20058 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.096 g/mol | logS: -2.91345 | SlogP: -2.4974 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116375 | Sterimol/B1: 2.31038 | Sterimol/B2: 3.99737 | Sterimol/B3: 5.40092 | |||
| Sterimol/B4: 7.4428 | Sterimol/L: 14.3942 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 522.168 | Positive charged surface: 240.051 | Negative charged surface: 282.117 | Volume: 276.625 | |||
| Hydrophobic surface: 179.288 | Hydrophilic surface: 342.88 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 2 | 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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