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APOLLO-ZINC02506857

 MMsINC code: MMs00052328
Type: Neutral
Formula: C8H4Br2FN
SMILES:   Brc1cc(Br)cc(CC#N)c1F
InChI:   InChI=1/C8H4Br2FN/c9-6-3-5(1-2-12)8(11)7(10)4-6/h3-4H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.933 g/mol  logS: -4.27304  SlogP: 3.41675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101213  Sterimol/B1: 2.55174  Sterimol/B2: 3.65039  Sterimol/B3: 3.87051
  Sterimol/B4: 6.33958  Sterimol/L: 9.98083 
 
 Surface and Volume Properties
  Accessible surface: 386.597  Positive charged surface: 106.536  Negative charged surface: 280.061  Volume: 183.75
  Hydrophobic surface: 311.934  Hydrophilic surface: 74.663
 
 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.