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PUBCHEM-ZINC05763254

 MMsINC code: MMs03376558
Type: Neutral
Formula: C13H12IN
SMILES:   Ic1cc(ccc1)-c1cc(ccc1)CN
InChI:   InChI=1/C13H12IN/c14-13-6-2-5-12(8-13)11-4-1-3-10(7-11)9-15/h1-8H,9,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.15 g/mol  logS: -4.4677  SlogP: 3.6833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265905  Sterimol/B1: 2.53333  Sterimol/B2: 2.57883  Sterimol/B3: 2.95068
  Sterimol/B4: 8.34734  Sterimol/L: 12.5028 
 
 Surface and Volume Properties
  Accessible surface: 457.446  Positive charged surface: 205.967  Negative charged surface: 240.408  Volume: 229.125
  Hydrophobic surface: 383.467  Hydrophilic surface: 73.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03376559
PUBCHEM-ZINC05763254