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PUBCHEM-ZINC02511435

 MMsINC code: MMs02891026
Type: Neutral
Formula: C8H10BrN
SMILES:   BrCCc1ccc(N)cc1
InChI:   InChI=1/C8H10BrN/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5-6,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.079 g/mol  logS: -2.23432  SlogP: 2.20617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0671132  Sterimol/B1: 2.38226  Sterimol/B2: 2.42414  Sterimol/B3: 3.06227
  Sterimol/B4: 4.82261  Sterimol/L: 12.3821 
 
 Surface and Volume Properties
  Accessible surface: 362.888  Positive charged surface: 187.496  Negative charged surface: 175.392  Volume: 165.5
  Hydrophobic surface: 206.394  Hydrophilic surface: 156.494
 
 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.