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ASINEX-ZINC02505903

 MMsINC code: MMs00274049
Type: Tautomer
Formula: C8H11N
SMILES:   N(CC#CC)CC#CC
InChI:   InChI=1/C8H11N/c1-3-5-7-9-8-6-4-2/h9H,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.725077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.183 g/mol  logS: -1.85558  SlogP: 0.622616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306834  Sterimol/B1: 2.11965  Sterimol/B2: 2.37887  Sterimol/B3: 2.39349
  Sterimol/B4: 4.54208  Sterimol/L: 13.8483 
 
 Surface and Volume Properties
  Accessible surface: 382.989  Positive charged surface: 231.301  Negative charged surface: 151.688  Volume: 150.5
  Hydrophobic surface: 253.94  Hydrophilic surface: 129.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00274048
ASINEX-ZINC02505903