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ACROSORGANICS-ZINC00056541

 MMsINC code: MMs00003205
Type: Neutral
Formula: C7H5BrF3N
SMILES:   Brc1cc(C(F)(F)F)c(N)cc1
InChI:   InChI=1/C7H5BrF3N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3698 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: 0.042903  Sterimol/B1: 2.63669  Sterimol/B2: 2.63943  Sterimol/B3: 3.34093
  Sterimol/B4: 4.75444  Sterimol/L: 9.67844 
 
 Surface and Volume Properties
  Accessible surface: 344.587  Positive charged surface: 100.581  Negative charged surface: 244.006  Volume: 157.25
  Hydrophobic surface: 200.95  Hydrophilic surface: 143.637
 
 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.