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PUBCHEM-ZINC00566767

 MMsINC code: MMs02705129
Type: Neutral
Formula: C13H7Cl2FN2O2
SMILES:   Clc1cc(Cl)ccc1\C=N\c1cc([N+](=O)[O-])ccc1F
InChI:   InChI=1/C13H7Cl2FN2O2/c14-9-2-1-8(11(15)5-9)7-17-13-6-10(18(19)20)3-4-12(13)16/h1-7H/b17-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.115 g/mol  logS: -5.86341  SlogP: 4.7913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234183  Sterimol/B1: 2.46983  Sterimol/B2: 3.16861  Sterimol/B3: 3.94538
  Sterimol/B4: 5.17224  Sterimol/L: 15.8497 
 
 Surface and Volume Properties
  Accessible surface: 489.838  Positive charged surface: 170.446  Negative charged surface: 319.392  Volume: 246.125
  Hydrophobic surface: 393.638  Hydrophilic surface: 96.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.