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ASINEX-ZINC03876394

 MMsINC code: MMs00290952
Type: Neutral
Formula: C16H14N2O
SMILES:   OC(c1ccccc1)(c1ccccc1)c1nc[nH]c1
InChI:   InChI=1/C16H14N2O/c19-16(15-11-17-12-18-15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,19H,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.301 g/mol  logS: -3.44884  SlogP: 3.0054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.35006  Sterimol/B1: 3.20824  Sterimol/B2: 3.38751  Sterimol/B3: 4.76473
  Sterimol/B4: 7.1968  Sterimol/L: 11.6632 
 
 Surface and Volume Properties
  Accessible surface: 464.879  Positive charged surface: 285.652  Negative charged surface: 179.227  Volume: 247.375
  Hydrophobic surface: 390.1  Hydrophilic surface: 74.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.