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NCID-ZINC01664064

 MMsINC code: MMs02300372
Type: Neutral
Formula: C13H10N2O
SMILES:   O=C1NC(=CC(=C1C#N)c1ccccc1)C
InChI:   InChI=1/C13H10N2O/c1-9-7-11(10-5-3-2-4-6-10)12(8-14)13(16)15-9/h2-7H,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=42.4623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.236 g/mol  logS: -3.16095  SlogP: 1.99738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955149  Sterimol/B1: 2.44352  Sterimol/B2: 2.89626  Sterimol/B3: 3.55732
  Sterimol/B4: 6.92638  Sterimol/L: 12.3771 
 
 Surface and Volume Properties
  Accessible surface: 420.611  Positive charged surface: 223.014  Negative charged surface: 197.598  Volume: 207.625
  Hydrophobic surface: 290.142  Hydrophilic surface: 130.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.