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MAYBRIDGE-ZINC00132641

 MMsINC code: MMs02137653
Type: Neutral
Formula: C11H6Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1Oc1ncccc1[N+](=O)[O-]
InChI:   InChI=1/C11H6Cl2N2O3/c12-7-3-4-10(8(13)6-7)18-11-9(15(16)17)2-1-5-14-11/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.086 g/mol  logS: -4.47952  SlogP: 4.0889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135643  Sterimol/B1: 2.86983  Sterimol/B2: 3.70764  Sterimol/B3: 4.64213
  Sterimol/B4: 6.37404  Sterimol/L: 13.429 
 
 Surface and Volume Properties
  Accessible surface: 448.547  Positive charged surface: 169.087  Negative charged surface: 279.46  Volume: 223.5
  Hydrophobic surface: 367.311  Hydrophilic surface: 81.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.