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PUBCHEM-ZINC02018773

 MMsINC code: MMs02854396
Type: Neutral
Formula: C6H12N2
SMILES:   N1CCN=C1CCC
InChI:   InChI=1/C6H12N2/c1-2-3-6-7-4-5-8-6/h2-5H2,1H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.176 g/mol  logS: -0.73107  SlogP: 0.7882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668046  Sterimol/B1: 2.38092  Sterimol/B2: 2.3844  Sterimol/B3: 2.9894
  Sterimol/B4: 3.51404  Sterimol/L: 10.3064 
 
 Surface and Volume Properties
  Accessible surface: 316.613  Positive charged surface: 272.311  Negative charged surface: 44.3023  Volume: 127.375
  Hydrophobic surface: 233.773  Hydrophilic surface: 82.84
 
 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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Ions/Tautomers related molecules: no related molecules available.