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NCID-ZINC01578557

 MMsINC code: MMs02236551
Type: Neutral
Formula: C19H13NO2
SMILES:   O=C1C2=C(N(CC=C)C(=O)c3c2cccc3)c2c1cccc2
InChI:   InChI=1/C19H13NO2/c1-2-11-20-17-13-8-4-5-9-14(13)18(21)16(17)12-7-3-6-10-15(12)19(20)22/h2-10H,1,11H2

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Potential Energy
Epot(MMFF94)=87.2727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.318 g/mol  logS: -4.84626  SlogP: 3.393  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0427795  Sterimol/B1: 2.17348  Sterimol/B2: 2.43302  Sterimol/B3: 3.66171
  Sterimol/B4: 9.35162  Sterimol/L: 13.8067 
 
 Surface and Volume Properties
  Accessible surface: 487.721  Positive charged surface: 262.109  Negative charged surface: 225.612  Volume: 275.25
  Hydrophobic surface: 366.725  Hydrophilic surface: 120.996
 
 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.