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ASINEX-ZINC04384411

 MMsINC code: MMs00329115
Type: Neutral
Formula: C7H9ClN2
SMILES:   Clc1ccc(cc1)CNN
InChI:   InChI=1/C7H9ClN2/c8-7-3-1-6(2-4-7)5-10-9/h1-4,10H,5,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.616 g/mol  logS: -1.76402  SlogP: 1.5697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684059  Sterimol/B1: 2.49117  Sterimol/B2: 2.53032  Sterimol/B3: 2.87624
  Sterimol/B4: 4.83936  Sterimol/L: 12.1223 
 
 Surface and Volume Properties
  Accessible surface: 346.158  Positive charged surface: 187.198  Negative charged surface: 158.96  Volume: 148.125
  Hydrophobic surface: 242.332  Hydrophilic surface: 103.826
 
 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


MMs00329116
ASINEX-ZINC04384411