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CHEMDIV-ZINC00390287

 MMsINC code: MMs00849936
Type: Neutral
Formula: C17H15FN2O2
SMILES:   Fc1ccc(cc1)-c1c([nH]nc1C)-c1ccc(OC)cc1O
InChI:   InChI=1/C17H15FN2O2/c1-10-16(11-3-5-12(18)6-4-11)17(20-19-10)14-8-7-13(22-2)9-15(14)21/h3-9,21H,1-2H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.317 g/mol  logS: -4.93928  SlogP: 3.90542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146345  Sterimol/B1: 3.17273  Sterimol/B2: 3.39678  Sterimol/B3: 4.75385
  Sterimol/B4: 7.7506  Sterimol/L: 14.1929 
 
 Surface and Volume Properties
  Accessible surface: 520.386  Positive charged surface: 340.257  Negative charged surface: 180.129  Volume: 277
  Hydrophobic surface: 419.573  Hydrophilic surface: 100.813
 
 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.