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PUBCHEM-ZINC01443058

 MMsINC code: MMs02806173
Type: Neutral
Formula: C8H9FN2
SMILES:   Fc1ccc(cc1C(N)=N)C
InChI:   InChI=1/C8H9FN2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H3,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.172 g/mol  logS: -2.60666  SlogP: 1.41819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169921  Sterimol/B1: 2.16825  Sterimol/B2: 2.51724  Sterimol/B3: 2.52476
  Sterimol/B4: 5.73188  Sterimol/L: 10.1587 
 
 Surface and Volume Properties
  Accessible surface: 328.77  Positive charged surface: 188.067  Negative charged surface: 140.703  Volume: 145.5
  Hydrophobic surface: 219.028  Hydrophilic surface: 109.742
 
 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


MMs02806174
PUBCHEM-ZINC01443058