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PUBCHEM-ZINC05839247

 MMsINC code: MMs03409770
Type: Neutral
Formula: C5H6ClN
SMILES:   ClC=1C=CCNC=1
InChI:   InChI=1/C5H6ClN/c6-5-2-1-3-7-4-5/h1-2,4,7H,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.563 g/mol  logS: -1.11554  SlogP: 1.3349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958691  Sterimol/B1: 2.48906  Sterimol/B2: 2.56193  Sterimol/B3: 3.28069
  Sterimol/B4: 3.93554  Sterimol/L: 8.99257 
 
 Surface and Volume Properties
  Accessible surface: 274.839  Positive charged surface: 145.352  Negative charged surface: 129.486  Volume: 108.25
  Hydrophobic surface: 216.328  Hydrophilic surface: 58.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: no related molecules available.