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NCID-ZINC01671382

 MMsINC code: MMs02307381
Type: Tautomer
Formula: C7H6F2N3+
SMILES:   Fc1cc(F)c2[nH]c[nH+]c2c1N
InChI:   InChI=1/C7H5F2N3/c8-3-1-4(9)6-7(5(3)10)12-2-11-6/h1-2H,10H2,(H,11,12)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.142 g/mol  logS: -2.09103  SlogP: 0.8424  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.60837e-08  Sterimol/B1: 2.0971  Sterimol/B2: 2.0978  Sterimol/B3: 2.82159
  Sterimol/B4: 5.90022  Sterimol/L: 9.62927 
 
 Surface and Volume Properties
  Accessible surface: 318.334  Positive charged surface: 219.824  Negative charged surface: 98.51  Volume: 139.375
  Hydrophobic surface: 145.319  Hydrophilic surface: 173.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02307380
NCID-ZINC01671382