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PUBCHEM-ZINC05932899

 MMsINC code: MMs03450838
Type: Neutral
Formula: C6H6BrNO
SMILES:   Brc1c(N)cccc1O
InChI:   InChI=1/C6H6BrNO/c7-6-4(8)2-1-3-5(6)9/h1-3,9H,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.024 g/mol  logS: -1.8342  SlogP: 1.7369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109503  Sterimol/B1: 2.13988  Sterimol/B2: 2.32382  Sterimol/B3: 2.53773
  Sterimol/B4: 6.71586  Sterimol/L: 8.50661 
 
 Surface and Volume Properties
  Accessible surface: 311.503  Positive charged surface: 148.059  Negative charged surface: 163.444  Volume: 135.125
  Hydrophobic surface: 216.311  Hydrophilic surface: 95.192
 
 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.