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CHEMDIV-ZINC05092667

 MMsINC code: MMs00988943
Type: Neutral
Formula: C16H13FN2O
SMILES:   Fc1ccc(cc1)C(=O)N1CCN=C1c1ccccc1
InChI:   InChI=1/C16H13FN2O/c17-14-8-6-13(7-9-14)16(20)19-11-10-18-15(19)12-4-2-1-3-5-12/h1-9H,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.291 g/mol  logS: -4.11882  SlogP: 2.7283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445984  Sterimol/B1: 2.8649  Sterimol/B2: 2.98387  Sterimol/B3: 3.12582
  Sterimol/B4: 6.98237  Sterimol/L: 14.3793 
 
 Surface and Volume Properties
  Accessible surface: 478.515  Positive charged surface: 276.441  Negative charged surface: 202.075  Volume: 251.25
  Hydrophobic surface: 440.628  Hydrophilic surface: 37.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.