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ACROSORGANICS-ZINC00404307

 MMsINC code: MMs00007681
Type: Neutral
Formula: C7H4BrN
SMILES:   Brc1cc(ccc1)C#N
InChI:   InChI=1/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.02 g/mol  logS: -2.8262  SlogP: 2.32078  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.20925e-07  Sterimol/B1: 2.16442  Sterimol/B2: 2.16758  Sterimol/B3: 2.49069
  Sterimol/B4: 6.00502  Sterimol/L: 10.083 
 
 Surface and Volume Properties
  Accessible surface: 318.28  Positive charged surface: 109.907  Negative charged surface: 208.373  Volume: 138.75
  Hydrophobic surface: 239.931  Hydrophilic surface: 78.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.