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PUBCHEM-ZINC03161237

 MMsINC code: MMs03003438
Type: Neutral
Formula: C16H13NO
SMILES:   o1nc(cc1Cc1ccccc1)-c1ccccc1
InChI:   InChI=1/C16H13NO/c1-3-7-13(8-4-1)11-15-12-16(17-18-15)14-9-5-2-6-10-14/h1-10,12H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.286 g/mol  logS: -4.38226  SlogP: 3.93237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890315  Sterimol/B1: 2.23894  Sterimol/B2: 3.40009  Sterimol/B3: 4.79232
  Sterimol/B4: 5.29017  Sterimol/L: 14.5579 
 
 Surface and Volume Properties
  Accessible surface: 479.138  Positive charged surface: 248.118  Negative charged surface: 231.019  Volume: 241.125
  Hydrophobic surface: 449.427  Hydrophilic surface: 29.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.