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NCID-ZINC01743600

 MMsINC code: MMs02360075
Type: Tautomer
Formula: C3H4FN2+
SMILES:   Fc1[nH]c[nH+]c1
InChI:   InChI=1/C3H3FN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.5064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.077 g/mol  logS: -0.57095  SlogP: -0.0321  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.93814e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09744  Sterimol/B3: 2.52454
  Sterimol/B4: 4.48608  Sterimol/L: 7.36432 
 
 Surface and Volume Properties
  Accessible surface: 228.094  Positive charged surface: 184.069  Negative charged surface: 44.0256  Volume: 74.75
  Hydrophobic surface: 83.4608  Hydrophilic surface: 144.6332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02360074
NCID-ZINC01743600