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MDPI-ZINC03852699

 MMsINC code: MMs02184058
Type: Tautomer
Formula: C12H8F2N2
SMILES:   Fc1cc(N=Nc2cc(F)ccc2)ccc1
InChI:   InChI=1/C12H8F2N2/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)=102.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.206 g/mol  logS: -3.86764  SlogP: 4.3802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11808  Sterimol/B1: 2.097  Sterimol/B2: 2.5033  Sterimol/B3: 4.26006
  Sterimol/B4: 5.22656  Sterimol/L: 12.2254 
 
 Surface and Volume Properties
  Accessible surface: 386.695  Positive charged surface: 164.935  Negative charged surface: 221.76  Volume: 191.625
  Hydrophobic surface: 386.695  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02184057
MDPI-ZINC03852699