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PUBCHEM-ZINC06069864

 MMsINC code: MMs03522757
Type: Neutral
Formula: C16H13N
SMILES:   n12C3=CC=4C(=Cc1ccc2C=C3)C(=CC=4C)C
InChI:   InChI=1/C16H13N/c1-10-7-11(2)16-9-14-6-4-12-3-5-13(17(12)14)8-15(10)16/h3-9H,1-2H3

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Potential Energy
Epot(MMFF94)=96.7068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.287 g/mol  logS: -3.69622  SlogP: 4.0292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142431  Sterimol/B1: 2.13242  Sterimol/B2: 2.38159  Sterimol/B3: 2.46619
  Sterimol/B4: 7.26129  Sterimol/L: 11.8883 
 
 Surface and Volume Properties
  Accessible surface: 435.74  Positive charged surface: 222.926  Negative charged surface: 201.412  Volume: 230.625
  Hydrophobic surface: 435.508  Hydrophilic surface: 0.23200000000003
 
 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.