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PUBCHEM-ZINC04772978

 MMsINC code: MMs03168874
Type: Neutral
Formula: C15H14N2O
SMILES:   O=C(\C=C\c1cc(N)ccc1)c1ccc(N)cc1
InChI:   InChI=1/C15H14N2O/c16-13-7-5-12(6-8-13)15(18)9-4-11-2-1-3-14(17)10-11/h1-10H,16-17H2/b9-4+

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Potential Energy
Epot(MMFF94)=78.9349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.29 g/mol  logS: -3.40527  SlogP: 2.7471  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.04949e-07  Sterimol/B1: 2.09803  Sterimol/B2: 2.10269  Sterimol/B3: 2.5607
  Sterimol/B4: 6.23261  Sterimol/L: 16.5974 
 
 Surface and Volume Properties
  Accessible surface: 480.545  Positive charged surface: 268.273  Negative charged surface: 212.272  Volume: 239.25
  Hydrophobic surface: 325.898  Hydrophilic surface: 154.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.