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ASINEX-ZINC00075745

 MMsINC code: MMs00070046
Type: Neutral
Formula: C14H15F3N5+
SMILES:   FC(F)(F)c1cc(NC(=[NH2+])Nc2nc(cc(n2)C)C)ccc1
InChI:   InChI=1/C14H14F3N5/c1-8-6-9(2)20-13(19-8)22-12(18)21-11-5-3-4-10(7-11)14(15,16)17/h3-7H,1-2H3,(H3,18,19,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-55.4178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.303 g/mol  logS: -4.61635  SlogP: 2.06284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314118  Sterimol/B1: 2.12015  Sterimol/B2: 2.83406  Sterimol/B3: 3.22138
  Sterimol/B4: 8.08421  Sterimol/L: 15.0373 
 
 Surface and Volume Properties
  Accessible surface: 523.584  Positive charged surface: 289.579  Negative charged surface: 234.005  Volume: 269.875
  Hydrophobic surface: 307.973  Hydrophilic surface: 215.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs00070047
ASINEX-ZINC00075745