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AURORAFEINCHEMIE-ZINC04072644

 MMsINC code: MMs00466092
Type: Tautomer
Formula: C6H7ClN2
SMILES:   Clc1nccc(c1)CN
InChI:   InChI=1/C6H7ClN2/c7-6-3-5(4-8)1-2-9-6/h1-3H,4,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.589 g/mol  logS: -0.83721  SlogP: 1.4601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955797  Sterimol/B1: 2.42357  Sterimol/B2: 2.54269  Sterimol/B3: 2.85729
  Sterimol/B4: 5.83558  Sterimol/L: 9.55751 
 
 Surface and Volume Properties
  Accessible surface: 314.021  Positive charged surface: 183.894  Negative charged surface: 130.126  Volume: 132
  Hydrophobic surface: 217.474  Hydrophilic surface: 96.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00466091
AURORAFEINCHEMIE-ZINC04072644