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PUBCHEM-ZINC01439088

 MMsINC code: MMs02805775
Type: Neutral
Formula: C8H8Cl2N2
SMILES:   Clc1cc(Cl)ccc1CC(N)=N
InChI:   InChI=1/C8H8Cl2N2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H3,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.072 g/mol  logS: -3.36781  SlogP: 2.47184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11314  Sterimol/B1: 2.56722  Sterimol/B2: 3.18384  Sterimol/B3: 3.3235
  Sterimol/B4: 5.74016  Sterimol/L: 12.0182 
 
 Surface and Volume Properties
  Accessible surface: 370.263  Positive charged surface: 163.909  Negative charged surface: 206.354  Volume: 174.375
  Hydrophobic surface: 262.674  Hydrophilic surface: 107.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02805776
PUBCHEM-ZINC01439088