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PUBCHEM-ZINC03716094

 MMsINC code: MMs03055369
Type: Neutral
Formula: C9H8FN3
SMILES:   Fc1ccccc1-c1[nH]nc(N)c1
InChI:   InChI=1/C9H8FN3/c10-7-4-2-1-3-6(7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.182 g/mol  logS: -2.54322  SlogP: 1.798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029312  Sterimol/B1: 2.37738  Sterimol/B2: 2.46016  Sterimol/B3: 2.73952
  Sterimol/B4: 5.22967  Sterimol/L: 12.3263 
 
 Surface and Volume Properties
  Accessible surface: 362.61  Positive charged surface: 204.247  Negative charged surface: 158.363  Volume: 160.875
  Hydrophobic surface: 221.621  Hydrophilic surface: 140.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.