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APOLLO-ZINC02383008

 MMsINC code: MMs00051865
Type: Neutral
Formula: C7H5BrF3N
SMILES:   Brc1c(cccc1N)C(F)(F)F
InChI:   InChI=1/C7H5BrF3N/c8-6-4(7(9,10)11)2-1-3-5(6)12/h1-3H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9854 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: 0.0377125  Sterimol/B1: 2.55725  Sterimol/B2: 2.63595  Sterimol/B3: 2.6402
  Sterimol/B4: 6.79212  Sterimol/L: 9.52613 
 
 Surface and Volume Properties
  Accessible surface: 330.195  Positive charged surface: 108.183  Negative charged surface: 222.011  Volume: 153.125
  Hydrophobic surface: 191.775  Hydrophilic surface: 138.42
 
 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.