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CHEMBRIDGE-ZINC04798562

 MMsINC code: MMs00786933
Type: Neutral
Formula: C13H12N2
SMILES:   N(/Nc1ccccc1)=C\c1ccccc1
InChI:   InChI=1/C13H12N2/c1-3-7-12(8-4-1)11-14-15-13-9-5-2-6-10-13/h1-11,15H/b14-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.253 g/mol  logS: -3.00691  SlogP: 3.1326  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.11471e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10343  Sterimol/B3: 3.27989
  Sterimol/B4: 4.63774  Sterimol/L: 14.4957 
 
 Surface and Volume Properties
  Accessible surface: 438.714  Positive charged surface: 243.018  Negative charged surface: 195.696  Volume: 208.25
  Hydrophobic surface: 395.999  Hydrophilic surface: 42.715
 
 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: no related molecules available.