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ALFAAESAR-ZINC00164871

 MMsINC code: MMs00020568
Type: Neutral
Formula: C7H3ClN2O3
SMILES:   Clc1ccc(N=C=O)cc1[N+](=O)[O-]
InChI:   InChI=1/C7H3ClN2O3/c8-6-2-1-5(9-4-11)3-7(6)10(12)13/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.565 g/mol  logS: -2.83971  SlogP: 2.2155  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.91654e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09814  Sterimol/B3: 3.34233
  Sterimol/B4: 4.81159  Sterimol/L: 11.6927 
 
 Surface and Volume Properties
  Accessible surface: 340.784  Positive charged surface: 115.704  Negative charged surface: 225.079  Volume: 152.625
  Hydrophobic surface: 173.865  Hydrophilic surface: 166.919
 
 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.