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PUBCHEM-ZINC01437480

 MMsINC code: MMs02805603
Type: Neutral
Formula: C7H6F2N2
SMILES:   Fc1ccc(F)cc1C(N)=N
InChI:   InChI=1/C7H6F2N2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H3,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.135 g/mol  logS: -2.42772  SlogP: 1.24887  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.58219e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09866  Sterimol/B3: 3.85893
  Sterimol/B4: 4.06532  Sterimol/L: 9.84976 
 
 Surface and Volume Properties
  Accessible surface: 305.062  Positive charged surface: 161.665  Negative charged surface: 143.397  Volume: 132.625
  Hydrophobic surface: 195.78  Hydrophilic surface: 109.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02805604
PUBCHEM-ZINC01437480