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OAKWOOD-ZINC04243137

 MMsINC code: MMs02548704
Type: Neutral
Formula: C10H6F4N2
SMILES:   Fc1ccc(cc1)-c1[nH]c(cn1)C(F)(F)F
InChI:   InChI=1/C10H6F4N2/c11-7-3-1-6(2-4-7)9-15-5-8(16-9)10(12,13)14/h1-5H,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.164 g/mol  logS: -4.17921  SlogP: 3.5461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013301  Sterimol/B1: 2.15364  Sterimol/B2: 2.4958  Sterimol/B3: 2.81711
  Sterimol/B4: 5.09256  Sterimol/L: 12.9668 
 
 Surface and Volume Properties
  Accessible surface: 385.848  Positive charged surface: 160.59  Negative charged surface: 225.258  Volume: 177.75
  Hydrophobic surface: 248.796  Hydrophilic surface: 137.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs02548705
OAKWOOD-ZINC04243137