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ASINEX-ZINC00226018

 MMsINC code: MMs00094314
Type: Tautomer
Formula: C14H12N2
SMILES:   [nH]1c2c(nc1-c1ccccc1C)cccc2
InChI:   InChI=1/C14H12N2/c1-10-6-2-3-7-11(10)14-15-12-8-4-5-9-13(12)16-14/h2-9H,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.264 g/mol  logS: -4.96416  SlogP: 3.53832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00659594  Sterimol/B1: 2.09755  Sterimol/B2: 2.21058  Sterimol/B3: 2.49371
  Sterimol/B4: 6.26385  Sterimol/L: 13.7882 
 
 Surface and Volume Properties
  Accessible surface: 424.063  Positive charged surface: 244.15  Negative charged surface: 179.913  Volume: 211.75
  Hydrophobic surface: 399.059  Hydrophilic surface: 25.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00094313
ASINEX-ZINC00226018