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TYGER-ZINC01437907

 MMsINC code: MMs03950125
Type: Neutral
Formula: C7H6F2N2
SMILES:   Fc1cc(cc(F)c1)C(N)=N
InChI:   InChI=1/C7H6F2N2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H3,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.135 g/mol  logS: -2.42772  SlogP: 1.24887  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.22006e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09794  Sterimol/B3: 2.48371
  Sterimol/B4: 5.30924  Sterimol/L: 9.87981 
 
 Surface and Volume Properties
  Accessible surface: 306.607  Positive charged surface: 144.488  Negative charged surface: 162.119  Volume: 132.5
  Hydrophobic surface: 193.936  Hydrophilic surface: 112.671
 
 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


MMs03950126
TYGER-ZINC01437907