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KEYORGANICS-ZINC04051207

 MMsINC code: MMs02119263
Type: Neutral
Formula: C16H17F3N3+
SMILES:   FC(F)(F)c1cc(ccc1)/C(=[NH+]\C(C)C)/Nc1cccnc1
InChI:   InChI=1/C16H16F3N3/c1-11(2)21-15(22-14-7-4-8-20-10-14)12-5-3-6-13(9-12)16(17,18)19/h3-11H,1-2H3,(H,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.327 g/mol  logS: -3.87808  SlogP: 2.7596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181331  Sterimol/B1: 2.11696  Sterimol/B2: 3.21189  Sterimol/B3: 6.30833
  Sterimol/B4: 7.43223  Sterimol/L: 14.4958 
 
 Surface and Volume Properties
  Accessible surface: 538.437  Positive charged surface: 308.087  Negative charged surface: 230.351  Volume: 286.375
  Hydrophobic surface: 359.836  Hydrophilic surface: 178.601
 
 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


MMs02119264
KEYORGANICS-ZINC04051207