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APOLLO-ZINC02566838

 MMsINC code: MMs00054214
Type: Neutral
Formula: C9H8BrNO
SMILES:   Brc1ccc(OCCC#N)cc1
InChI:   InChI=1/C9H8BrNO/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.073 g/mol  logS: -2.78494  SlogP: 2.74158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204889  Sterimol/B1: 2.37421  Sterimol/B2: 2.37679  Sterimol/B3: 2.54309
  Sterimol/B4: 5.25597  Sterimol/L: 14.0704 
 
 Surface and Volume Properties
  Accessible surface: 397.543  Positive charged surface: 187.429  Negative charged surface: 210.114  Volume: 180.625
  Hydrophobic surface: 310.793  Hydrophilic surface: 86.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.