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PUBCHEM-ZINC00377598

 MMsINC code: MMs02667372
Type: Neutral
Formula: C10H4F2N2
SMILES:   Fc1c(cccc1F)C=C(C#N)C#N
InChI:   InChI=1/C10H4F2N2/c11-9-3-1-2-8(10(9)12)4-7(5-13)6-14/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.152 g/mol  logS: -3.21855  SlogP: 2.39537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037507  Sterimol/B1: 2.16884  Sterimol/B2: 2.92655  Sterimol/B3: 3.45947
  Sterimol/B4: 5.45042  Sterimol/L: 11.9755 
 
 Surface and Volume Properties
  Accessible surface: 358.978  Positive charged surface: 148.855  Negative charged surface: 210.124  Volume: 162.625
  Hydrophobic surface: 219.797  Hydrophilic surface: 139.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.