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NCID-ZINC01760868

 MMsINC code: MMs02367181
Type: Neutral
Formula: C6H10ClN2+
SMILES:   ClCCn1cc[n+](c1)C
InChI:   InChI=1/C6H10ClN2/c1-8-4-5-9(6-8)3-2-7/h4-6H,2-3H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.613 g/mol  logS: -0.51801  SlogP: 1.177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0911975  Sterimol/B1: 2.57322  Sterimol/B2: 2.65985  Sterimol/B3: 2.91084
  Sterimol/B4: 4.53235  Sterimol/L: 11.4308 
 
 Surface and Volume Properties
  Accessible surface: 338.843  Positive charged surface: 265.676  Negative charged surface: 73.1673  Volume: 142
  Hydrophobic surface: 182.994  Hydrophilic surface: 155.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.