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CHEMBRIDGE-ZINC04755051

 MMsINC code: MMs00784598
Type: Neutral
Formula: C17H12FN3O
SMILES:   Fc1ccc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cc(OC)cc2
InChI:   InChI=1/C17H12FN3O/c1-22-14-6-7-15-16(9-14)21-17(20-15)12(10-19)8-11-2-4-13(18)5-3-11/h2-9H,1H3,(H,20,21)/b12-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.301 g/mol  logS: -4.616  SlogP: 3.77478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489619  Sterimol/B1: 2.79982  Sterimol/B2: 3.68281  Sterimol/B3: 4.43982
  Sterimol/B4: 7.87054  Sterimol/L: 13.2641 
 
 Surface and Volume Properties
  Accessible surface: 508.797  Positive charged surface: 297.009  Negative charged surface: 211.788  Volume: 272.125
  Hydrophobic surface: 399.179  Hydrophilic surface: 109.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.