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OAKWOOD-ZINC02528666

 MMsINC code: MMs02544493
Type: Neutral
Formula: C9H5BrClN
SMILES:   Brc1ccc(cc1)/C(/Cl)=C\C#N
InChI:   InChI=1/C9H5BrClN/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-5H/b9-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.503 g/mol  logS: -4.16285  SlogP: 3.55238  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.35664e-07  Sterimol/B1: 2.16526  Sterimol/B2: 2.16674  Sterimol/B3: 2.87336
  Sterimol/B4: 5.11657  Sterimol/L: 13.5468 
 
 Surface and Volume Properties
  Accessible surface: 383.476  Positive charged surface: 113.608  Negative charged surface: 269.868  Volume: 183.75
  Hydrophobic surface: 304.974  Hydrophilic surface: 78.502
 
 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.