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ASINEX-ZINC00061711

MMsINC code: MMs00067109

Type: Neutral
Formula: C13H9FN2O3
SMILES:   Fc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChI:   InChI=1/C13H9FN2O3/c14-9-5-7-10(8-6-9)15-13(17)11-3-1-2-4-12(11)16(18)19/h1-8H,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.3578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.224 g/mol  logS: -4.44008  SlogP: 2.9862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874499  Sterimol/B1: 2.4621  Sterimol/B2: 3.25559  Sterimol/B3: 3.9625
  Sterimol/B4: 6.60902  Sterimol/L: 14.4997 
 
 Surface and Volume Properties
  Accessible surface: 445.437  Positive charged surface: 199.416  Negative charged surface: 246.022  Volume: 221.375
  Hydrophobic surface: 346.725  Hydrophilic surface: 98.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.