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PUBCHEM-ZINC02021680

 MMsINC code: MMs02856784
Type: Neutral
Formula: C17H9N
SMILES:   N#Cc1cc2c3c4c(cc2)cccc4ccc3c1
InChI:   InChI=1/C17H9N/c18-10-11-8-14-6-4-12-2-1-3-13-5-7-15(9-11)17(14)16(12)13/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.266 g/mol  logS: -6.82095  SlogP: 4.45568  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.61097e-07  Sterimol/B1: 2.09796  Sterimol/B2: 2.09817  Sterimol/B3: 4.89699
  Sterimol/B4: 4.89726  Sterimol/L: 13.9914 
 
 Surface and Volume Properties
  Accessible surface: 425.901  Positive charged surface: 189.696  Negative charged surface: 202.991  Volume: 230.375
  Hydrophobic surface: 348.307  Hydrophilic surface: 77.594
 
 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.