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MAYBRIDGE-ZINC04299971

 MMsINC code: MMs02163665
Type: Neutral
Formula: C11H10F2N4
SMILES:   Fc1cc(F)ccc1N=Nc1c(n[nH]c1C)C
InChI:   InChI=1/C11H10F2N4/c1-6-11(7(2)15-14-6)17-16-10-4-3-8(12)5-9(10)13/h3-5H,1-2H3,(H,14,15)/b17-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.225 g/mol  logS: -2.93046  SlogP: 3.72014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125061  Sterimol/B1: 1.969  Sterimol/B2: 2.51106  Sterimol/B3: 2.51185
  Sterimol/B4: 7.19273  Sterimol/L: 13.422 
 
 Surface and Volume Properties
  Accessible surface: 433.917  Positive charged surface: 239.048  Negative charged surface: 194.869  Volume: 209
  Hydrophobic surface: 368.784  Hydrophilic surface: 65.133
 
 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.