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MAYBRIDGE-ZINC00124345

 MMsINC code: MMs02135927
Type: Neutral
Formula: C7H7F3N3+
SMILES:   FC(F)(F)c1ccc(nc1)C(=[NH2+])N
InChI:   InChI=1/C7H6F3N3/c8-7(9,10)4-1-2-5(6(11)12)13-3-4/h1-3H,(H3,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.148 g/mol  logS: -1.7647  SlogP: -0.1237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169997  Sterimol/B1: 2.15907  Sterimol/B2: 2.45831  Sterimol/B3: 2.76706
  Sterimol/B4: 4.84213  Sterimol/L: 10.9491 
 
 Surface and Volume Properties
  Accessible surface: 347.3  Positive charged surface: 187.042  Negative charged surface: 160.257  Volume: 150.25
  Hydrophobic surface: 104.061  Hydrophilic surface: 243.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs02135928
MAYBRIDGE-ZINC00124345