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ENAMINE-ZINC05161943

 MMsINC code: MMs01593696
Type: Neutral
Formula: C14H12F2N2
SMILES:   Fc1cc(F)ccc1N\N=C(\C)/c1ccccc1
InChI:   InChI=1/C14H12F2N2/c1-10(11-5-3-2-4-6-11)17-18-14-8-7-12(15)9-13(14)16/h2-9,18H,1H3/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.26 g/mol  logS: -3.90303  SlogP: 3.8009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0042744  Sterimol/B1: 1.969  Sterimol/B2: 2.10256  Sterimol/B3: 2.51205
  Sterimol/B4: 6.94126  Sterimol/L: 14.7639 
 
 Surface and Volume Properties
  Accessible surface: 463.887  Positive charged surface: 226.585  Negative charged surface: 237.302  Volume: 232.25
  Hydrophobic surface: 444.497  Hydrophilic surface: 19.39
 
 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.