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TYGER-ZINC01442871

 MMsINC code: MMs03950199
Type: Ionized
Formula: C7H5F4N2+
SMILES:   Fc1c(F)c(cc(F)c1F)C(=[NH2+])N
InChI:   InChI=1/C7H4F4N2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H3,12,13)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.123 g/mol  logS: -2.99329  SlogP: -0.2926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00920461  Sterimol/B1: 2.097  Sterimol/B2: 2.34453  Sterimol/B3: 2.60179
  Sterimol/B4: 5.08864  Sterimol/L: 10.1501 
 
 Surface and Volume Properties
  Accessible surface: 324.623  Positive charged surface: 160.287  Negative charged surface: 164.336  Volume: 137.625
  Hydrophobic surface: 206.582  Hydrophilic surface: 118.041
 
 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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Parent related molecule:


MMs03950198
TYGER-ZINC01442871