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NCID-ZINC01715818

 MMsINC code: MMs02341598
Type: Neutral
Formula: C18H13N
SMILES:   N#Cc1ccccc1Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C18H13N/c19-13-17-8-2-1-7-15(17)12-16-10-5-9-14-6-3-4-11-18(14)16/h1-11H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.309 g/mol  logS: -5.73007  SlogP: 4.30225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138201  Sterimol/B1: 2.94022  Sterimol/B2: 2.98447  Sterimol/B3: 4.06804
  Sterimol/B4: 6.93245  Sterimol/L: 11.8347 
 
 Surface and Volume Properties
  Accessible surface: 460.523  Positive charged surface: 231.641  Negative charged surface: 218.943  Volume: 253.875
  Hydrophobic surface: 403.362  Hydrophilic surface: 57.161
 
 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.