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PUBCHEM-ZINC03121899

 MMsINC code: MMs02996615
Type: Tautomer
Formula: C15H10Cl2N2O4
SMILES:   Clc1ccc(N/C(/O)=C(/Cl)\C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C15H10Cl2N2O4/c16-10-3-5-11(6-4-10)18-15(21)13(17)14(20)9-1-7-12(8-2-9)19(22)23/h1-8,18,21H/b15-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.161 g/mol  logS: -5.8718  SlogP: 4.6178  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0521384  Sterimol/B1: 2.51913  Sterimol/B2: 3.16882  Sterimol/B3: 4.12127
  Sterimol/B4: 5.21289  Sterimol/L: 18.492 
 
 Surface and Volume Properties
  Accessible surface: 541.987  Positive charged surface: 201.004  Negative charged surface: 340.983  Volume: 283.875
  Hydrophobic surface: 387.985  Hydrophilic surface: 154.002
 
 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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Parent related molecule:


MMs02996611
PUBCHEM-ZINC03121899