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PUBCHEM-ZINC03130164

 MMsINC code: MMs02998308
Type: Neutral
Formula: C4H4FN3
SMILES:   Fc1cncnc1N
InChI:   InChI=1/C4H4FN3/c5-3-1-7-2-8-4(3)6/h1-2H,(H2,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.095 g/mol  logS: -0.61486  SlogP: 0.1979  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.44273e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09819  Sterimol/B3: 2.54913
  Sterimol/B4: 4.6791  Sterimol/L: 7.87854 
 
 Surface and Volume Properties
  Accessible surface: 252.707  Positive charged surface: 179.159  Negative charged surface: 73.5481  Volume: 94.375
  Hydrophobic surface: 113.658  Hydrophilic surface: 139.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.