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PUBCHEM-ZINC05157784

 MMsINC code: MMs03214170
Type: Neutral
Formula: C6H12N2
SMILES:   N(NCC=C)CC=C
InChI:   InChI=1/C6H12N2/c1-3-5-7-8-6-4-2/h3-4,7-8H,1-2,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.176 g/mol  logS: 0.13434  SlogP: 0.4526  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0732559  Sterimol/B1: 2.32945  Sterimol/B2: 2.63185  Sterimol/B3: 2.88806
  Sterimol/B4: 3.42029  Sterimol/L: 12.7157 
 
 Surface and Volume Properties
  Accessible surface: 342.716  Positive charged surface: 229.274  Negative charged surface: 113.442  Volume: 134.875
  Hydrophobic surface: 185.915  Hydrophilic surface: 156.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.