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NCID-ZINC01704162

 MMsINC code: MMs02333025
Type: Neutral
Formula: C6H4BrF2N
SMILES:   Brc1c(N)cc(F)cc1F
InChI:   InChI=1/C6H4BrF2N/c7-6-4(9)1-3(8)2-5(6)10/h1-2H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.005 g/mol  logS: -2.78611  SlogP: 2.3095  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.77838e-07  Sterimol/B1: 2.16535  Sterimol/B2: 2.16665  Sterimol/B3: 2.47549
  Sterimol/B4: 6.07733  Sterimol/L: 8.64388 
 
 Surface and Volume Properties
  Accessible surface: 309.881  Positive charged surface: 112.432  Negative charged surface: 197.45  Volume: 134.125
  Hydrophobic surface: 259.212  Hydrophilic surface: 50.669
 
 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.