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PUBCHEM-ZINC03676764

 MMsINC code: MMs03038948
Type: Neutral
Formula: C9H7FIN3
SMILES:   Ic1c([nH]nc1N)-c1ccc(F)cc1
InChI:   InChI=1/C9H7FIN3/c10-6-3-1-5(2-4-6)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)=26.9105 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: 0.0406964  Sterimol/B1: 2.4386  Sterimol/B2: 3.04572  Sterimol/B3: 3.05649
  Sterimol/B4: 5.88411  Sterimol/L: 12.6026 
 
 Surface and Volume Properties
  Accessible surface: 392.055  Positive charged surface: 176.909  Negative charged surface: 215.147  Volume: 192.375
  Hydrophobic surface: 258.846  Hydrophilic surface: 133.209
 
 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.