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ENAMINE-ZINC03538410

MMsINC code: MMs01497375

Type: Neutral
Formula: C13H8ClFN2O3
SMILES:   Clc1cc(C(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])cc1
InChI:   InChI=1/C13H8ClFN2O3/c14-8-1-6-12(17(19)20)11(7-8)13(18)16-10-4-2-9(15)3-5-10/h1-7H,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.1509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.669 g/mol  logS: -5.17437  SlogP: 3.6396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087224  Sterimol/B1: 2.42588  Sterimol/B2: 4.54921  Sterimol/B3: 4.84134
  Sterimol/B4: 5.68351  Sterimol/L: 14.5128 
 
 Surface and Volume Properties
  Accessible surface: 474.61  Positive charged surface: 178.41  Negative charged surface: 296.2  Volume: 237.5
  Hydrophobic surface: 376.812  Hydrophilic surface: 97.798
 
 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.