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ASINEX-ZINC03881074

 MMsINC code: MMs00291572
Type: Tautomer
Formula: C14H12N2
SMILES:   [nH]1c2c(nc1-c1cc(ccc1)C)cccc2
InChI:   InChI=1/C14H12N2/c1-10-5-4-6-11(9-10)14-15-12-7-2-3-8-13(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)=40.4775 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: 0.00465113  Sterimol/B1: 2.10349  Sterimol/B2: 2.5122  Sterimol/B3: 2.52199
  Sterimol/B4: 6.04876  Sterimol/L: 14.0604 
 
 Surface and Volume Properties
  Accessible surface: 436.736  Positive charged surface: 246.109  Negative charged surface: 190.627  Volume: 213.75
  Hydrophobic surface: 402.17  Hydrophilic surface: 34.566
 
 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:


MMs00291571
ASINEX-ZINC03881074