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IBS-ZINC00265057

 MMsINC code: MMs01734064
Type: Neutral
Formula: C16H14N2O
SMILES:   Oc1ccccc1-c1[nH]nc(c1)-c1ccc(cc1)C
InChI:   InChI=1/C16H14N2O/c1-11-6-8-12(9-7-11)14-10-15(18-17-14)13-4-2-3-5-16(13)19/h2-10,19H,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=66.0344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.301 g/mol  logS: -4.72325  SlogP: 3.75772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171397  Sterimol/B1: 2.57234  Sterimol/B2: 2.89554  Sterimol/B3: 3.655
  Sterimol/B4: 4.59774  Sterimol/L: 16.3109 
 
 Surface and Volume Properties
  Accessible surface: 492.23  Positive charged surface: 272.213  Negative charged surface: 220.017  Volume: 252.375
  Hydrophobic surface: 398.34  Hydrophilic surface: 93.89
 
 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.