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PUBCHEM-ZINC02524890

MMsINC code: MMs02893452

Type: Neutral
Formula: C5H10ClN
SMILES:   ClC1CCNCC1
InChI:   InChI=1/C5H10ClN/c6-5-1-3-7-4-2-5/h5,7H,1-4H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-3.69718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.595 g/mol  logS: -0.67514  SlogP: 1.3971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28596  Sterimol/B1: 2.37709  Sterimol/B2: 2.56582  Sterimol/B3: 3.14825
  Sterimol/B4: 4.87155  Sterimol/L: 8.86757 
 
 Surface and Volume Properties
  Accessible surface: 286.296  Positive charged surface: 201.091  Negative charged surface: 85.205  Volume: 117
  Hydrophobic surface: 188.502  Hydrophilic surface: 97.794
 
 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


MMs02893453
PUBCHEM-ZINC02524890