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PUBCHEM-ZINC05828561

 MMsINC code: MMs03404006
Type: Tautomer
Formula: C6H14N2
SMILES:   NCCCCCC=N
InChI:   InChI=1/C6H14N2/c7-5-3-1-2-4-6-8/h5,7H,1-4,6,8H2/b7-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.28062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.192 g/mol  logS: -0.00244  SlogP: 1.15507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605672  Sterimol/B1: 2.33944  Sterimol/B2: 2.58101  Sterimol/B3: 2.64631
  Sterimol/B4: 3.15737  Sterimol/L: 12.6093 
 
 Surface and Volume Properties
  Accessible surface: 343.929  Positive charged surface: 282.184  Negative charged surface: 61.7455  Volume: 137.375
  Hydrophobic surface: 197.657  Hydrophilic surface: 146.272
 
 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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Parent related molecule:


MMs03404005
PUBCHEM-ZINC05828561