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CHEMBRIDGE-ZINC00226108

 MMsINC code: MMs00596644
Type: Tautomer
Formula: C17H13NO
SMILES:   Oc1ccc(cc1)\C=N/c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H13NO/c19-15-10-8-13(9-11-15)12-18-17-7-3-5-14-4-1-2-6-16(14)17/h1-12,19H/b18-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.297 g/mol  logS: -4.82555  SlogP: 4.296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.436965  Sterimol/B1: 2.45411  Sterimol/B2: 4.08736  Sterimol/B3: 5.05068
  Sterimol/B4: 7.37162  Sterimol/L: 10.6621 
 
 Surface and Volume Properties
  Accessible surface: 444.204  Positive charged surface: 264.863  Negative charged surface: 174.44  Volume: 246.375
  Hydrophobic surface: 363.493  Hydrophilic surface: 80.711
 
 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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Parent related molecule:


MMs00596643
CHEMBRIDGE-ZINC00226108