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PUBCHEM-ZINC02569912

 MMsINC code: MMs02902542
Type: Neutral
Formula: C6H7ClN2
SMILES:   Clc1ncc(cn1)CC
InChI:   InChI=1/C6H7ClN2/c1-2-5-3-8-6(7)9-4-5/h3-4H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.589 g/mol  logS: -2.29946  SlogP: 1.69237  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117669  Sterimol/B1: 2.06389  Sterimol/B2: 3.37425  Sterimol/B3: 3.6193
  Sterimol/B4: 3.62505  Sterimol/L: 11.1828 
 
 Surface and Volume Properties
  Accessible surface: 314.72  Positive charged surface: 174.011  Negative charged surface: 140.709  Volume: 130.5
  Hydrophobic surface: 250.98  Hydrophilic surface: 63.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.