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MAYBRIDGE-ZINC00102653

 MMsINC code: MMs02132010
Type: Neutral
Formula: C17H13NO2
SMILES:   O1C(=N\C(=C\c2ccccc2C)\C1=O)c1ccccc1
InChI:   InChI=1/C17H13NO2/c1-12-7-5-6-10-14(12)11-15-17(19)20-16(18-15)13-8-3-2-4-9-13/h2-11H,1H3/b15-11+

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Potential Energy
Epot(MMFF94)=84.1588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.296 g/mol  logS: -5.53093  SlogP: 3.33952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251536  Sterimol/B1: 2.13861  Sterimol/B2: 2.29522  Sterimol/B3: 3.46376
  Sterimol/B4: 6.60548  Sterimol/L: 16.1862 
 
 Surface and Volume Properties
  Accessible surface: 497.391  Positive charged surface: 274.964  Negative charged surface: 222.426  Volume: 256.875
  Hydrophobic surface: 431.124  Hydrophilic surface: 66.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.