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CHEMBRIDGE-ZINC00179802

 MMsINC code: MMs00593375
Type: Neutral
Formula: C16H13FN2O2
SMILES:   Fc1cc(ccc1)-c1[nH]nc(c1)-c1cc(OC)ccc1O
InChI:   InChI=1/C16H13FN2O2/c1-21-12-5-6-16(20)13(8-12)15-9-14(18-19-15)10-3-2-4-11(17)7-10/h2-9,20H,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.29 g/mol  logS: -4.59469  SlogP: 3.597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00376131  Sterimol/B1: 2.35751  Sterimol/B2: 2.39099  Sterimol/B3: 3.33809
  Sterimol/B4: 5.07448  Sterimol/L: 17.2277 
 
 Surface and Volume Properties
  Accessible surface: 506.591  Positive charged surface: 293.953  Negative charged surface: 212.638  Volume: 261.125
  Hydrophobic surface: 400.457  Hydrophilic surface: 106.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.