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MDPI-ZINC03852709

 MMsINC code: MMs02184066
Type: Tautomer
Formula: C12H8Cl2N2
SMILES:   Clc1cc(N=Nc2cc(Cl)ccc2)ccc1
InChI:   InChI=1/C12H8Cl2N2/c13-9-3-1-5-11(7-9)15-16-12-6-2-4-10(14)8-12/h1-8H/b16-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.116 g/mol  logS: -4.74626  SlogP: 5.4088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115621  Sterimol/B1: 2.097  Sterimol/B2: 2.50218  Sterimol/B3: 4.30223
  Sterimol/B4: 5.22614  Sterimol/L: 14.0534 
 
 Surface and Volume Properties
  Accessible surface: 424.343  Positive charged surface: 142.73  Negative charged surface: 281.613  Volume: 215.75
  Hydrophobic surface: 424.343  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02184065
MDPI-ZINC03852709