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PUBCHEM-ZINC03798223

 MMsINC code: MMs03076524
Type: Neutral
Formula: C12H13N
SMILES:   N(CC#C)C1CCc2c1cccc2
InChI:   InChI=1/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.243 g/mol  logS: -2.42967  SlogP: 1.99218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839351  Sterimol/B1: 2.077  Sterimol/B2: 3.70066  Sterimol/B3: 4.25183
  Sterimol/B4: 5.25793  Sterimol/L: 12.5438 
 
 Surface and Volume Properties
  Accessible surface: 403.903  Positive charged surface: 221.977  Negative charged surface: 181.926  Volume: 191
  Hydrophobic surface: 360.162  Hydrophilic surface: 43.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03076525
PUBCHEM-ZINC03798223