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NCID-ZINC01763650

 MMsINC code: MMs02368636
Type: Neutral
Formula: C16H11N
SMILES:   N#CCc1c2c(cc3c1cccc3)cccc2
InChI:   InChI=1/C16H11N/c17-10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16/h1-8,11H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.271 g/mol  logS: -5.55304  SlogP: 4.05905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384949  Sterimol/B1: 2.38407  Sterimol/B2: 3.29333  Sterimol/B3: 3.95601
  Sterimol/B4: 6.67082  Sterimol/L: 12.0513 
 
 Surface and Volume Properties
  Accessible surface: 428.782  Positive charged surface: 204.28  Negative charged surface: 203.785  Volume: 225.125
  Hydrophobic surface: 358.858  Hydrophilic surface: 69.924
 
 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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Ions/Tautomers related molecules: no related molecules available.