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PUBCHEM-ZINC05428382

 MMsINC code: MMs03267575
Type: Neutral
Formula: C9H5FN4
SMILES:   Fc1cc(NN=C(C#N)C#N)ccc1
InChI:   InChI=1/C9H5FN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.165 g/mol  logS: -2.58753  SlogP: 1.64077  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.09593e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09859  Sterimol/B3: 3.1938
  Sterimol/B4: 5.127  Sterimol/L: 12.4155 
 
 Surface and Volume Properties
  Accessible surface: 386.142  Positive charged surface: 170.403  Negative charged surface: 215.739  Volume: 170.5
  Hydrophobic surface: 205.161  Hydrophilic surface: 180.981
 
 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.