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PUBCHEM-ZINC05356759

 MMsINC code: MMs03247258
Type: Neutral
Formula: C6H6ClN3O4
SMILES:   Clc1nc(OC)nc(OC)c1[N+](=O)[O-]
InChI:   InChI=1/C6H6ClN3O4/c1-13-5-3(10(11)12)4(7)8-6(9-5)14-2/h1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.64338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.584 g/mol  logS: -3.13728  SlogP: 1.0554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457436  Sterimol/B1: 1.969  Sterimol/B2: 2.86432  Sterimol/B3: 2.8652
  Sterimol/B4: 7.67146  Sterimol/L: 10.7503 
 
 Surface and Volume Properties
  Accessible surface: 385.028  Positive charged surface: 218.681  Negative charged surface: 166.347  Volume: 164.375
  Hydrophobic surface: 248.424  Hydrophilic surface: 136.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.