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CHEMBRIDGE-ZINC04947465

 MMsINC code: MMs00812377
Type: Neutral
Formula: C15H13NO
SMILES:   O\N=C(\C=C\c1ccccc1)/c1ccccc1
InChI:   InChI=1/C15H13NO/c17-16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12,17H/b12-11+,16-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.275 g/mol  logS: -3.77873  SlogP: 3.5783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00409857  Sterimol/B1: 2.26467  Sterimol/B2: 2.44732  Sterimol/B3: 3.30848
  Sterimol/B4: 6.34508  Sterimol/L: 14.6782 
 
 Surface and Volume Properties
  Accessible surface: 464.422  Positive charged surface: 242.411  Negative charged surface: 222.012  Volume: 230.375
  Hydrophobic surface: 399.272  Hydrophilic surface: 65.15
 
 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.