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APOLLO-ZINC02583740

 MMsINC code: MMs00055586
Type: Neutral
Formula: C7H5FN2
SMILES:   Fc1cc(C#N)c(N)cc1
InChI:   InChI=1/C7H5FN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.129 g/mol  logS: -1.75167  SlogP: 1.27958  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.78111e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09882  Sterimol/B3: 3.10831
  Sterimol/B4: 5.15293  Sterimol/L: 9.12553 
 
 Surface and Volume Properties
  Accessible surface: 299.47  Positive charged surface: 151.858  Negative charged surface: 147.612  Volume: 125.5
  Hydrophobic surface: 173.018  Hydrophilic surface: 126.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.