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ALFAAESAR-ZINC01708339

 MMsINC code: MMs00022028
Type: Neutral
Formula: C7H5ClN2O4
SMILES:   Clc1cc(C)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C7H5ClN2O4/c1-4-2-5(8)7(10(13)14)3-6(4)9(11)12/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.58 g/mol  logS: -3.8601  SlogP: 2.46482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253057  Sterimol/B1: 2.37586  Sterimol/B2: 2.50462  Sterimol/B3: 3.65827
  Sterimol/B4: 5.58775  Sterimol/L: 10.2683 
 
 Surface and Volume Properties
  Accessible surface: 351.861  Positive charged surface: 102.468  Negative charged surface: 249.393  Volume: 160
  Hydrophobic surface: 206.689  Hydrophilic surface: 145.172
 
 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.