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PUBCHEM-ZINC01234998

 MMsINC code: MMs02790980
Type: Neutral
Formula: C6H6BrFN2
SMILES:   Brc1cc(F)ccc1NN
InChI:   InChI=1/C6H6BrFN2/c7-5-3-4(8)1-2-6(5)10-9/h1-3,10H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.03 g/mol  logS: -2.47106  SlogP: 1.8738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00714257  Sterimol/B1: 2.12961  Sterimol/B2: 2.24454  Sterimol/B3: 2.50974
  Sterimol/B4: 6.5941  Sterimol/L: 10.0555 
 
 Surface and Volume Properties
  Accessible surface: 323.932  Positive charged surface: 136.565  Negative charged surface: 187.367  Volume: 144.75
  Hydrophobic surface: 243.828  Hydrophilic surface: 80.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.