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PUBCHEM-ZINC05286322

 MMsINC code: MMs03233576
Type: Neutral
Formula: C16H14N2O
SMILES:   OC(c1ccccc1)(c1ccccc1)c1[nH]ccn1
InChI:   InChI=1/C16H14N2O/c19-16(15-17-11-12-18-15,13-7-3-1-4-8-13)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)=83.8727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.301 g/mol  logS: -3.12774  SlogP: 3.0054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348897  Sterimol/B1: 3.33465  Sterimol/B2: 3.39564  Sterimol/B3: 4.77642
  Sterimol/B4: 7.25932  Sterimol/L: 11.6478 
 
 Surface and Volume Properties
  Accessible surface: 468.495  Positive charged surface: 276.08  Negative charged surface: 192.415  Volume: 249.25
  Hydrophobic surface: 391.601  Hydrophilic surface: 76.894
 
 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.