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NCID-ZINC01557092

 MMsINC code: MMs02220356
Type: Neutral
Formula: C11H14N2
SMILES:   N#CC(=C(CCC=C(C)C)C)C#N
InChI:   InChI=1/C11H14N2/c1-9(2)5-4-6-10(3)11(7-12)8-13/h5H,4,6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.247 g/mol  logS: -3.36576  SlogP: 3.09647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103059  Sterimol/B1: 2.46414  Sterimol/B2: 3.53591  Sterimol/B3: 4.37582
  Sterimol/B4: 4.9603  Sterimol/L: 12.9189 
 
 Surface and Volume Properties
  Accessible surface: 414.19  Positive charged surface: 236.027  Negative charged surface: 178.163  Volume: 196.875
  Hydrophobic surface: 266.535  Hydrophilic surface: 147.655
 
 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.