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PUBCHEM-ZINC05509299

 MMsINC code: MMs03291265
Type: Neutral
Formula: C7H12N2
SMILES:   N=1CCN=C(C)C=1CC
InChI:   InChI=1/C7H12N2/c1-3-7-6(2)8-4-5-9-7/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.187 g/mol  logS: -0.80811  SlogP: 1.3119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127305  Sterimol/B1: 2.79822  Sterimol/B2: 2.91735  Sterimol/B3: 3.02103
  Sterimol/B4: 5.83845  Sterimol/L: 9.98982 
 
 Surface and Volume Properties
  Accessible surface: 323.821  Positive charged surface: 257.212  Negative charged surface: 66.6098  Volume: 138.375
  Hydrophobic surface: 273.294  Hydrophilic surface: 50.527
 
 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.