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PUBCHEM-ZINC06119128

 MMsINC code: MMs03548099
Type: Neutral
Formula: C4H3FN2
SMILES:   Fc1ncccn1
InChI:   InChI=1/C4H3FN2/c5-4-6-2-1-3-7-4/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.02399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.08 g/mol  logS: -1.18446  SlogP: 0.6157  Reactive groups: 1
 
 Topological Properties
  Globularity: 6.9365e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09918  Sterimol/B3: 3.62177
  Sterimol/B4: 3.62276  Sterimol/L: 8.08732 
 
 Surface and Volume Properties
  Accessible surface: 233.171  Positive charged surface: 142.52  Negative charged surface: 90.6506  Volume: 84.125
  Hydrophobic surface: 179.06  Hydrophilic surface: 54.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.