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CHEMBRIDGE-ZINC00248699

 MMsINC code: MMs00598191
Type: Tautomer
Formula: C16H12N2
SMILES:   n1ccc(cc1)\C=N/c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H12N2/c1-2-4-15-11-16(6-5-14(15)3-1)18-12-13-7-9-17-10-8-13/h1-12H/b18-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.286 g/mol  logS: -3.92936  SlogP: 3.9854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149968  Sterimol/B1: 3.07098  Sterimol/B2: 3.3848  Sterimol/B3: 3.89577
  Sterimol/B4: 5.13137  Sterimol/L: 12.9099 
 
 Surface and Volume Properties
  Accessible surface: 443.676  Positive charged surface: 282.547  Negative charged surface: 154.887  Volume: 236.125
  Hydrophobic surface: 392.39  Hydrophilic surface: 51.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00598190
CHEMBRIDGE-ZINC00248699