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PUBCHEM-ZINC02839836

 MMsINC code: MMs02934917
Type: Neutral
Formula: C14H14N2O2
SMILES:   O(CC#CCn1ccnc1)c1ccc(OC)cc1
InChI:   InChI=1/C14H14N2O2/c1-17-13-4-6-14(7-5-13)18-11-3-2-9-16-10-8-15-12-16/h4-8,10,12H,9,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.278 g/mol  logS: -2.70645  SlogP: 2.24051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274573  Sterimol/B1: 2.46916  Sterimol/B2: 3.52601  Sterimol/B3: 3.67986
  Sterimol/B4: 5.70257  Sterimol/L: 17.4258 
 
 Surface and Volume Properties
  Accessible surface: 518.229  Positive charged surface: 366.111  Negative charged surface: 152.118  Volume: 245.75
  Hydrophobic surface: 411.085  Hydrophilic surface: 107.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.