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MAYBRIDGE-ZINC00068689

 MMsINC code: MMs02127073
Type: Neutral
Formula: C14H10N2
SMILES:   N#CCc1cc2c(cc(cc2)CC#N)cc1
InChI:   InChI=1/C14H10N2/c15-7-5-11-1-3-13-10-12(6-8-16)2-4-14(13)9-11/h1-4,9-10H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.248 g/mol  logS: -4.08756  SlogP: 2.97191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554614  Sterimol/B1: 2.80031  Sterimol/B2: 3.63923  Sterimol/B3: 3.94843
  Sterimol/B4: 5.64875  Sterimol/L: 14.0441 
 
 Surface and Volume Properties
  Accessible surface: 431.078  Positive charged surface: 231.728  Negative charged surface: 188.278  Volume: 212.875
  Hydrophobic surface: 277.03  Hydrophilic surface: 154.048
 
 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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Ions/Tautomers related molecules: no related molecules available.