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CHEMDIV-ZINC01036716

 MMsINC code: MMs00861745
Type: Neutral
Formula: C14H9N
SMILES:   N#Cc1cc2Cc3c(-c2cc1)cccc3
InChI:   InChI=1/C14H9N/c15-9-10-5-6-14-12(7-10)8-11-3-1-2-4-13(11)14/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.233 g/mol  logS: -4.63307  SlogP: 3.12945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00834918  Sterimol/B1: 2.37725  Sterimol/B2: 2.38086  Sterimol/B3: 3.71582
  Sterimol/B4: 4.20934  Sterimol/L: 13.9537 
 
 Surface and Volume Properties
  Accessible surface: 401.873  Positive charged surface: 208.524  Negative charged surface: 182.737  Volume: 196.875
  Hydrophobic surface: 321.883  Hydrophilic surface: 79.99
 
 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.