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CHEMBLOCK-ZINC00067849

 MMsINC code: MMs00493386
Type: Tautomer
Formula: C10H9F3N6
SMILES:   FC(F)(F)c1cc(N\N=C/2\C(=NNC\2=N)N)ccc1
InChI:   InChI=1/C10H9F3N6/c11-10(12,13)5-2-1-3-6(4-5)16-17-7-8(14)18-19-9(7)15/h1-4,16H,(H4,14,15,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.218 g/mol  logS: -3.60178  SlogP: 1.63747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143579  Sterimol/B1: 2.097  Sterimol/B2: 2.53932  Sterimol/B3: 3.25716
  Sterimol/B4: 6.45431  Sterimol/L: 13.9032 
 
 Surface and Volume Properties
  Accessible surface: 451.872  Positive charged surface: 209.643  Negative charged surface: 242.229  Volume: 212.75
  Hydrophobic surface: 135.903  Hydrophilic surface: 315.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:


MMs00493385
CHEMBLOCK-ZINC00067849