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PUBCHEM-ZINC05955063

 MMsINC code: MMs03458861
Type: Neutral
Formula: C5H7ClN2
SMILES:   ClCCc1[nH]cnc1
InChI:   InChI=1/C5H7ClN2/c6-2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.12391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.578 g/mol  logS: -0.94233  SlogP: 1.19097  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131964  Sterimol/B1: 2.46461  Sterimol/B2: 2.72534  Sterimol/B3: 2.78806
  Sterimol/B4: 4.41818  Sterimol/L: 10.5958 
 
 Surface and Volume Properties
  Accessible surface: 301.345  Positive charged surface: 203.028  Negative charged surface: 98.3171  Volume: 119.625
  Hydrophobic surface: 179.595  Hydrophilic surface: 121.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03458862
PUBCHEM-ZINC05955063