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ACROSORGANICS-ZINC00155137

 MMsINC code: MMs00005053
Type: Neutral
Formula: C7H3BrFN
SMILES:   Brc1cc(F)c(cc1)C#N
InChI:   InChI=1/C7H3BrFN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.01 g/mol  logS: -3.12118  SlogP: 2.45988  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.29606e-07  Sterimol/B1: 2.16598  Sterimol/B2: 2.16602  Sterimol/B3: 2.47842
  Sterimol/B4: 5.02511  Sterimol/L: 11.339 
 
 Surface and Volume Properties
  Accessible surface: 324.17  Positive charged surface: 101.372  Negative charged surface: 222.798  Volume: 141.125
  Hydrophobic surface: 247.714  Hydrophilic surface: 76.456
 
 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.