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ALFAAESAR-ZINC00153119

 MMsINC code: MMs00019917
Type: Neutral
Formula: C7H9FN2
SMILES:   Fc1cc(NN)c(cc1)C
InChI:   InChI=1/C7H9FN2/c1-5-2-3-6(8)4-7(5)10-9/h2-4,10H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.161 g/mol  logS: -1.54114  SlogP: 1.41972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303138  Sterimol/B1: 2.09881  Sterimol/B2: 2.11577  Sterimol/B3: 2.50663
  Sterimol/B4: 6.83024  Sterimol/L: 9.78025 
 
 Surface and Volume Properties
  Accessible surface: 317.141  Positive charged surface: 183.84  Negative charged surface: 133.301  Volume: 132.75
  Hydrophobic surface: 234.817  Hydrophilic surface: 82.324
 
 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: no related molecules available.