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PUBCHEM-ZINC02025696

 MMsINC code: MMs02857737
Type: Neutral
Formula: C5H5F2N3
SMILES:   Fc1nc(F)nc(N)c1C
InChI:   InChI=1/C5H5F2N3/c1-2-3(6)9-5(7)10-4(2)8/h1H3,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.8932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.112 g/mol  logS: -1.98331  SlogP: 0.64542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0347702  Sterimol/B1: 2.10121  Sterimol/B2: 2.5121  Sterimol/B3: 3.55388
  Sterimol/B4: 4.86323  Sterimol/L: 8.94933 
 
 Surface and Volume Properties
  Accessible surface: 285.081  Positive charged surface: 147.621  Negative charged surface: 137.46  Volume: 115.625
  Hydrophobic surface: 145.725  Hydrophilic surface: 139.356
 
 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.