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IBS-ZINC00977917

 MMsINC code: MMs01759555
Type: Neutral
Formula: C6H6ClN3O3
SMILES:   Clc1ncnc(OCC)c1[N+](=O)[O-]
InChI:   InChI=1/C6H6ClN3O3/c1-2-13-6-4(10(11)12)5(7)8-3-9-6/h3H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.7331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.585 g/mol  logS: -2.81237  SlogP: 1.4369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492244  Sterimol/B1: 2.86437  Sterimol/B2: 2.86522  Sterimol/B3: 4.13737
  Sterimol/B4: 4.99554  Sterimol/L: 11.8851 
 
 Surface and Volume Properties
  Accessible surface: 370.232  Positive charged surface: 183.221  Negative charged surface: 187.011  Volume: 159.375
  Hydrophobic surface: 195.308  Hydrophilic surface: 174.924
 
 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.