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NCID-ZINC01081129

 MMsINC code: MMs02218312
Type: Neutral
Formula: C13H8FNO2
SMILES:   Fc1cc2Cc3cc([N+](=O)[O-])ccc3-c2cc1
InChI:   InChI=1/C13H8FNO2/c14-10-1-3-12-8(6-10)5-9-7-11(15(16)17)2-4-13(9)12/h1-4,6-7H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.21 g/mol  logS: -5.36735  SlogP: 3.30507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00738552  Sterimol/B1: 2.37732  Sterimol/B2: 2.37978  Sterimol/B3: 2.72736
  Sterimol/B4: 5.19624  Sterimol/L: 13.7859 
 
 Surface and Volume Properties
  Accessible surface: 407.344  Positive charged surface: 171.183  Negative charged surface: 224.359  Volume: 200.25
  Hydrophobic surface: 324.264  Hydrophilic surface: 83.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.