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MAYBRIDGE-ZINC00061081

 MMsINC code: MMs02126705
Type: Ionized
Formula: C9H11F3N5+
SMILES:   FC(F)(F)c1cc(NC(NC(=[NH2+])N)=N)ccc1
InChI:   InChI=1/C9H10F3N5/c10-9(11,12)5-2-1-3-6(4-5)16-8(15)17-7(13)14/h1-4H,(H6,13,14,15,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-65.8529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.216 g/mol  logS: -3.19639  SlogP: 0.02697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440114  Sterimol/B1: 2.26253  Sterimol/B2: 2.53975  Sterimol/B3: 3.47719
  Sterimol/B4: 5.87917  Sterimol/L: 14.2285 
 
 Surface and Volume Properties
  Accessible surface: 442.886  Positive charged surface: 241.401  Negative charged surface: 201.486  Volume: 202.625
  Hydrophobic surface: 137.559  Hydrophilic surface: 305.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02126703
MAYBRIDGE-ZINC00061081