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PUBCHEM-ZINC03676765

 MMsINC code: MMs03038949
Type: Neutral
Formula: C9H7FIN3
SMILES:   Ic1c([nH]nc1N)-c1ccccc1F
InChI:   InChI=1/C9H7FIN3/c10-6-4-2-1-3-5(6)8-7(11)9(12)14-13-8/h1-4H,(H3,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.078 g/mol  logS: -3.53474  SlogP: 2.4026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823456  Sterimol/B1: 2.57565  Sterimol/B2: 3.35569  Sterimol/B3: 3.5958
  Sterimol/B4: 5.33116  Sterimol/L: 12.3288 
 
 Surface and Volume Properties
  Accessible surface: 398.117  Positive charged surface: 185.908  Negative charged surface: 212.209  Volume: 191.625
  Hydrophobic surface: 266.473  Hydrophilic surface: 131.644
 
 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.