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APOLLO-ZINC00388516

 MMsINC code: MMs00048751
Type: Neutral
Formula: C6H6Cl2N2
SMILES:   Clc1cc(N)cc(Cl)c1N
InChI:   InChI=1/C6H6Cl2N2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.034 g/mol  logS: -2.29522  SlogP: 2.1578  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.44995e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09868  Sterimol/B3: 3.54832
  Sterimol/B4: 5.95278  Sterimol/L: 9.46262 
 
 Surface and Volume Properties
  Accessible surface: 322.782  Positive charged surface: 142.131  Negative charged surface: 180.651  Volume: 141.625
  Hydrophobic surface: 217.222  Hydrophilic surface: 105.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.