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MAYBRIDGE-ZINC00161416

 MMsINC code: MMs02144229
Type: Neutral
Formula: C15H11NO
SMILES:   O\N=C\c1ccc(cc1)C#Cc1ccccc1
InChI:   InChI=1/C15H11NO/c17-16-12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-12,17H/b16-12+

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Potential Energy
Epot(MMFF94)=54.0653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.259 g/mol  logS: -3.87591  SlogP: 2.89451  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.83096e-07  Sterimol/B1: 2.09859  Sterimol/B2: 2.10179  Sterimol/B3: 3.6083
  Sterimol/B4: 4.10766  Sterimol/L: 17.4926 
 
 Surface and Volume Properties
  Accessible surface: 487.295  Positive charged surface: 256.609  Negative charged surface: 230.686  Volume: 229.875
  Hydrophobic surface: 392.463  Hydrophilic surface: 94.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.