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OAKWOOD-ZINC02538118

 MMsINC code: MMs02545524
Type: Neutral
Formula: C9H9F3N6
SMILES:   FC(F)(F)c1nc(nc(c1)-c1cn(nc1)C)NN
InChI:   InChI=1/C9H9F3N6/c1-18-4-5(3-14-18)6-2-7(9(10,11)12)16-8(15-6)17-13/h2-4H,13H2,1H3,(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.207 g/mol  logS: -2.52499  SlogP: 1.8522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173531  Sterimol/B1: 2.21994  Sterimol/B2: 2.77333  Sterimol/B3: 4.16023
  Sterimol/B4: 5.62446  Sterimol/L: 12.9714 
 
 Surface and Volume Properties
  Accessible surface: 450.407  Positive charged surface: 262.802  Negative charged surface: 187.606  Volume: 205.375
  Hydrophobic surface: 173.337  Hydrophilic surface: 277.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.