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PUBCHEM-ZINC01420771

 MMsINC code: MMs02804450
Type: Neutral
Formula: C4H2ClN3O2
SMILES:   Clc1ncc([N+](=O)[O-])nc1
InChI:   InChI=1/C4H2ClN3O2/c5-3-1-7-4(2-6-3)8(9)10/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.532 g/mol  logS: -1.01564  SlogP: 1.0382  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.65988e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09869  Sterimol/B3: 2.32658
  Sterimol/B4: 4.45989  Sterimol/L: 10.4293 
 
 Surface and Volume Properties
  Accessible surface: 290.243  Positive charged surface: 111.798  Negative charged surface: 178.445  Volume: 114.125
  Hydrophobic surface: 158.475  Hydrophilic surface: 131.768
 
 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.