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MAYBRIDGE-ZINC00110934

 MMsINC code: MMs02133421
Type: Neutral
Formula: C9H4F2N4
SMILES:   Fc1cc(F)ccc1NN=C(C#N)C#N
InChI:   InChI=1/C9H4F2N4/c10-6-1-2-9(8(11)3-6)15-14-7(4-12)5-13/h1-3,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.155 g/mol  logS: -2.88251  SlogP: 1.77987  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.27103e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09844  Sterimol/B3: 2.66562
  Sterimol/B4: 5.57801  Sterimol/L: 12.7019 
 
 Surface and Volume Properties
  Accessible surface: 387.123  Positive charged surface: 162.298  Negative charged surface: 224.826  Volume: 172
  Hydrophobic surface: 208.94  Hydrophilic surface: 178.183
 
 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.