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ALFAAESAR-ZINC02510831

 MMsINC code: MMs00023304
Type: Neutral
Formula: C5H4F2N2
SMILES:   Fc1cc(F)cnc1N
InChI:   InChI=1/C5H4F2N2/c6-3-1-4(7)5(8)9-2-3/h1-2H,(H2,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.097 g/mol  logS: -0.74884  SlogP: 0.942  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.14541e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09863  Sterimol/B3: 2.48635
  Sterimol/B4: 4.78096  Sterimol/L: 8.89203 
 
 Surface and Volume Properties
  Accessible surface: 265.573  Positive charged surface: 155.728  Negative charged surface: 109.845  Volume: 103.75
  Hydrophobic surface: 179.228  Hydrophilic surface: 86.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00023305
ALFAAESAR-ZINC02510831