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PUBCHEM-ZINC05784403

 MMsINC code: MMs03384785
Type: Neutral
Formula: C6H3ClN2O4
SMILES:   Clc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChI:   InChI=1/C6H3ClN2O4/c7-4-2-1-3-5(8(10)11)6(4)9(12)13/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.553 g/mol  logS: -3.69963  SlogP: 2.1564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413714  Sterimol/B1: 2.86311  Sterimol/B2: 2.866  Sterimol/B3: 3.90732
  Sterimol/B4: 5.80591  Sterimol/L: 8.97283 
 
 Surface and Volume Properties
  Accessible surface: 331.003  Positive charged surface: 80.5788  Negative charged surface: 250.424  Volume: 142.75
  Hydrophobic surface: 190.046  Hydrophilic surface: 140.957
 
 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.