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CHEMBRIDGE-ZINC01152893

 MMsINC code: MMs00673042
Type: Neutral
Formula: C15H14F6N5+
SMILES:   FC(F)(F)c1nc(nc(c1)C(F)(F)F)NC(=[NH2+])Nc1ccc(cc1C)C
InChI:   InChI=1/C15H13F6N5/c1-7-3-4-9(8(2)5-7)23-12(22)26-13-24-10(14(16,17)18)6-11(25-13)15(19,20)21/h3-6H,1-2H3,(H3,22,23,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-21.2749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.3 g/mol  logS: -5.98635  SlogP: 3.39314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381198  Sterimol/B1: 2.48558  Sterimol/B2: 3.80888  Sterimol/B3: 4.73866
  Sterimol/B4: 5.56795  Sterimol/L: 16.3289 
 
 Surface and Volume Properties
  Accessible surface: 554.297  Positive charged surface: 255.883  Negative charged surface: 298.413  Volume: 296.875
  Hydrophobic surface: 252.702  Hydrophilic surface: 301.595
 
 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


MMs00673043
CHEMBRIDGE-ZINC01152893