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PUBCHEM-ZINC03098198

 MMsINC code: MMs02993268
Type: Neutral
Formula: C4H4FN3
SMILES:   Fc1ncnc(N)c1
InChI:   InChI=1/C4H4FN3/c5-3-1-4(6)8-2-7-3/h1-2H,(H2,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.5783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.095 g/mol  logS: -0.92612  SlogP: 0.1979  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.15278e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09862  Sterimol/B3: 2.58206
  Sterimol/B4: 4.78289  Sterimol/L: 7.89187 
 
 Surface and Volume Properties
  Accessible surface: 251.612  Positive charged surface: 156.176  Negative charged surface: 95.4357  Volume: 96.375
  Hydrophobic surface: 95.6481  Hydrophilic surface: 155.9639
 
 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.