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NCID-ZINC01587865

MMsINC code: MMs02243557

Type: Neutral
Formula: C4H10ClN
SMILES:   ClCCNCC
InChI:   InChI=1/C4H10ClN/c1-2-6-4-3-5/h6H,2-4H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=1.26461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 107.584 g/mol  logS: -0.44997  SlogP: 0.8347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0951322  Sterimol/B1: 2.38502  Sterimol/B2: 2.48043  Sterimol/B3: 2.59994
  Sterimol/B4: 3.09984  Sterimol/L: 10.8175 
 
 Surface and Volume Properties
  Accessible surface: 297.476  Positive charged surface: 197.201  Negative charged surface: 100.274  Volume: 113.75
  Hydrophobic surface: 183.522  Hydrophilic surface: 113.954
 
 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


MMs02243558
NCID-ZINC01587865