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ALFAAESAR-ZINC02510831

 MMsINC code: MMs00023305
Type: Tautomer
Formula: C5H5F2N2+
SMILES:   Fc1cc(F)c[nH+]c1N
InChI:   InChI=1/C5H4F2N2/c6-3-1-4(7)5(8)9-2-3/h1-2H,(H2,8,9)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.105 g/mol  logS: -0.72445  SlogP: 0.3611  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.73475e-08  Sterimol/B1: 2.09727  Sterimol/B2: 2.09756  Sterimol/B3: 2.66409
  Sterimol/B4: 4.86416  Sterimol/L: 8.91748 
 
 Surface and Volume Properties
  Accessible surface: 274.179  Positive charged surface: 176.618  Negative charged surface: 97.561  Volume: 108.25
  Hydrophobic surface: 154.722  Hydrophilic surface: 119.457
 
 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:


MMs00023304
ALFAAESAR-ZINC02510831