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PUBCHEM-ZINC06090911

 MMsINC code: MMs03536872
Type: Neutral
Formula: C5H3FN4
SMILES:   Fc1ncnc2[nH]cnc12
InChI:   InChI=1/C5H3FN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.105 g/mol  logS: -2.07818  SlogP: 0.492  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.30019e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09815  Sterimol/B3: 2.41716
  Sterimol/B4: 4.97553  Sterimol/L: 9.17745 
 
 Surface and Volume Properties
  Accessible surface: 273.588  Positive charged surface: 187.273  Negative charged surface: 86.3141  Volume: 110.125
  Hydrophobic surface: 136.108  Hydrophilic surface: 137.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.