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MAYBRIDGE-ZINC00166180

 MMsINC code: MMs02145138
Type: Neutral
Formula: C11H10F2N4
SMILES:   Fc1cc(F)ccc1NN=C1C(=NN=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/h3-5,16H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.225 g/mol  logS: -3.25549  SlogP: 2.5831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136453  Sterimol/B1: 1.969  Sterimol/B2: 2.37191  Sterimol/B3: 2.37846
  Sterimol/B4: 7.27336  Sterimol/L: 13.0813 
 
 Surface and Volume Properties
  Accessible surface: 428.744  Positive charged surface: 218.147  Negative charged surface: 210.598  Volume: 206.625
  Hydrophobic surface: 349.083  Hydrophilic surface: 79.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.