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KEYORGANICS-ZINC04050589

 MMsINC code: MMs02118899
Type: Neutral
Formula: C14H13F3N3+
SMILES:   FC(F)(F)c1cc(ccc1)/C(=[NH+]/C)/Nc1cccnc1
InChI:   InChI=1/C14H12F3N3/c1-18-13(20-12-6-3-7-19-9-12)10-4-2-5-11(8-10)14(15,16)17/h2-9H,1H3,(H,18,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.273 g/mol  logS: -3.22366  SlogP: 1.981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158403  Sterimol/B1: 2.37127  Sterimol/B2: 3.77158  Sterimol/B3: 4.35658
  Sterimol/B4: 8.92848  Sterimol/L: 13.0704 
 
 Surface and Volume Properties
  Accessible surface: 489.751  Positive charged surface: 288.674  Negative charged surface: 201.077  Volume: 250.625
  Hydrophobic surface: 312.166  Hydrophilic surface: 177.585
 
 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


MMs02118900
KEYORGANICS-ZINC04050589