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PUBCHEM-ZINC00342176

 MMsINC code: MMs02659467
Type: Neutral
Formula: C6H5BrIN
SMILES:   Ic1cc(Br)ccc1N
InChI:   InChI=1/C6H5BrIN/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.921 g/mol  logS: -3.18767  SlogP: 2.6359  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.85723e-07  Sterimol/B1: 2.35596  Sterimol/B2: 2.36004  Sterimol/B3: 2.62446
  Sterimol/B4: 6.29169  Sterimol/L: 10.1321 
 
 Surface and Volume Properties
  Accessible surface: 345.797  Positive charged surface: 104.872  Negative charged surface: 240.925  Volume: 161
  Hydrophobic surface: 295.893  Hydrophilic surface: 49.904
 
 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.