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OAKWOOD-ZINC02516785

 MMsINC code: MMs02544148
Type: Neutral
Formula: C7H4BrNO
SMILES:   Brc1cc(C#N)c(O)cc1
InChI:   InChI=1/C7H4BrNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.019 g/mol  logS: -2.46425  SlogP: 2.02638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121921  Sterimol/B1: 2.20171  Sterimol/B2: 2.3456  Sterimol/B3: 3.27412
  Sterimol/B4: 4.62929  Sterimol/L: 10.3768 
 
 Surface and Volume Properties
  Accessible surface: 332.31  Positive charged surface: 125.001  Negative charged surface: 207.31  Volume: 145.375
  Hydrophobic surface: 210.898  Hydrophilic surface: 121.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.