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PUBCHEM-ZINC02173171

 MMsINC code: MMs02880998
Type: Neutral
Formula: C14H12BrN
SMILES:   Brc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C14H12BrN/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.161 g/mol  logS: -4.83307  SlogP: 4.8433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539187  Sterimol/B1: 2.04718  Sterimol/B2: 2.55573  Sterimol/B3: 3.39889
  Sterimol/B4: 7.92244  Sterimol/L: 12.7541 
 
 Surface and Volume Properties
  Accessible surface: 449.33  Positive charged surface: 200.716  Negative charged surface: 236.962  Volume: 236
  Hydrophobic surface: 426.792  Hydrophilic surface: 22.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.