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CHEMBRIDGE-ZINC02816722

 MMsINC code: MMs00718077
Type: Neutral
Formula: C17H12F6N5+
SMILES:   FC(F)(F)c1nc(nc(c1)C(F)(F)F)NC(=[NH2+])Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C17H11F6N5/c18-16(19,20)12-8-13(17(21,22)23)27-15(26-12)28-14(24)25-11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,(H3,24,25,26,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.51192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.306 g/mol  logS: -7.22984  SlogP: 3.9295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522591  Sterimol/B1: 2.50663  Sterimol/B2: 2.74463  Sterimol/B3: 4.00459
  Sterimol/B4: 7.80388  Sterimol/L: 15.4209 
 
 Surface and Volume Properties
  Accessible surface: 568.002  Positive charged surface: 241.408  Negative charged surface: 315.646  Volume: 309
  Hydrophobic surface: 269.585  Hydrophilic surface: 298.417
 
 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


MMs00718078
CHEMBRIDGE-ZINC02816722