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CHEMBLOCK-ZINC00404027

 MMsINC code: MMs00504482
Type: Neutral
Formula: C6H7FN2
SMILES:   Fc1ccc(N)cc1N
InChI:   InChI=1/C6H7FN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.134 g/mol  logS: -1.12162  SlogP: 0.9901  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.06586e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09878  Sterimol/B3: 3.22101
  Sterimol/B4: 4.68188  Sterimol/L: 9.1155 
 
 Surface and Volume Properties
  Accessible surface: 286.417  Positive charged surface: 179.983  Negative charged surface: 106.433  Volume: 116.125
  Hydrophobic surface: 166.515  Hydrophilic surface: 119.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.