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ACROSORGANICS-ZINC00056672

 MMsINC code: MMs00003278
Type: Neutral
Formula: C7H5BrF3N
SMILES:   Brc1ccc(N)cc1C(F)(F)F
InChI:   InChI=1/C7H5BrF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.022 g/mol  logS: -3.2527  SlogP: 3.3616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036269  Sterimol/B1: 2.63756  Sterimol/B2: 2.63956  Sterimol/B3: 3.29735
  Sterimol/B4: 4.87724  Sterimol/L: 9.45525 
 
 Surface and Volume Properties
  Accessible surface: 338.81  Positive charged surface: 114.194  Negative charged surface: 224.616  Volume: 154.5
  Hydrophobic surface: 186.847  Hydrophilic surface: 151.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.