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PUBCHEM-ZINC05377467

 MMsINC code: MMs03250825
Type: Neutral
Formula: C13H11FN2
SMILES:   Fc1ccc(cc1)\C=N\Nc1ccccc1
InChI:   InChI=1/C13H11FN2/c14-12-8-6-11(7-9-12)10-15-16-13-4-2-1-3-5-13/h1-10,16H/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.243 g/mol  logS: -3.30189  SlogP: 3.2717  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.91361e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.1035  Sterimol/B3: 3.23749
  Sterimol/B4: 4.69757  Sterimol/L: 14.7526 
 
 Surface and Volume Properties
  Accessible surface: 445.38  Positive charged surface: 231.934  Negative charged surface: 213.446  Volume: 211.625
  Hydrophobic surface: 402.666  Hydrophilic surface: 42.714
 
 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.