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ENAMINE-ZINC02569851

 MMsINC code: MMs01251979
Type: Tautomer
Formula: C5H8ClN2+
SMILES:   ClCCn1cc[nH+]c1
InChI:   InChI=1/C5H7ClN2/c6-1-3-8-4-2-7-5-8/h2,4-5H,1,3H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.586 g/mol  logS: -0.624  SlogP: 0.8074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117696  Sterimol/B1: 2.61763  Sterimol/B2: 2.87039  Sterimol/B3: 2.93938
  Sterimol/B4: 4.32142  Sterimol/L: 10.5251 
 
 Surface and Volume Properties
  Accessible surface: 307.818  Positive charged surface: 232.18  Negative charged surface: 75.6377  Volume: 123.375
  Hydrophobic surface: 127.599  Hydrophilic surface: 180.219
 
 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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Parent related molecule:


MMs01251978
ENAMINE-ZINC02569851