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ASINEX-ZINC00911805

 MMsINC code: MMs00216667
Type: Neutral
Formula: C8H7Cl2N2+
SMILES:   Clc1cc(Cl)cc2[nH]c([nH+]c12)C
InChI:   InChI=1/C8H6Cl2N2/c1-4-11-7-3-5(9)2-6(10)8(7)12-4/h2-3H,1H3,(H,11,12)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.064 g/mol  logS: -3.24106  SlogP: 2.59722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143628  Sterimol/B1: 2.09845  Sterimol/B2: 2.52765  Sterimol/B3: 3.95493
  Sterimol/B4: 5.25682  Sterimol/L: 11.5038 
 
 Surface and Volume Properties
  Accessible surface: 369.404  Positive charged surface: 170.838  Negative charged surface: 198.567  Volume: 166.625
  Hydrophobic surface: 290.455  Hydrophilic surface: 78.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00216668
ASINEX-ZINC00911805