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CHEMDIV-ZINC04786926

 MMsINC code: MMs00953757
Type: Neutral
Formula: C10H11BrN4O6
SMILES:   Brc1nc2c(n1C1OC(CO)C(O)C1O)NC(=O)NC2=O
InChI:   InChI=1/C10H11BrN4O6/c11-9-12-3-6(13-10(20)14-7(3)19)15(9)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H2,13,14,19,20)/t2-,4+,5-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.124 g/mol  logS: -2.15703  SlogP: -1.3721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110041  Sterimol/B1: 3.18133  Sterimol/B2: 3.21257  Sterimol/B3: 3.54656
  Sterimol/B4: 8.11424  Sterimol/L: 12.2836 
 
 Surface and Volume Properties
  Accessible surface: 462.601  Positive charged surface: 248.075  Negative charged surface: 214.526  Volume: 248.25
  Hydrophobic surface: 182.614  Hydrophilic surface: 279.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00953758
CHEMDIV-ZINC04786926