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CHEMBRIDGE-ZINC00023744

 MMsINC code: MMs00583227
Type: Tautomer
Formula: C17H12N2
SMILES:   n1c2n(cc1-c1cc3c(cc1)cccc3)C=CC=C2
InChI:   InChI=1/C17H12N2/c1-2-6-14-11-15(9-8-13(14)5-1)16-12-19-10-4-3-7-17(19)18-16/h1-12H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.297 g/mol  logS: -4.88878  SlogP: 4.2008  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.24785e-07  Sterimol/B1: 2.09745  Sterimol/B2: 2.09832  Sterimol/B3: 4.00597
  Sterimol/B4: 4.51593  Sterimol/L: 15.9688 
 
 Surface and Volume Properties
  Accessible surface: 479.248  Positive charged surface: 239.115  Negative charged surface: 229.061  Volume: 248.25
  Hydrophobic surface: 450.959  Hydrophilic surface: 28.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00583226
CHEMBRIDGE-ZINC00023744