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MAYBRIDGE-ZINC00092601

 MMsINC code: MMs02130537
Type: Neutral
Formula: C11H7ClN2O3
SMILES:   Clc1cc(Oc2ncc([N+](=O)[O-])cc2)ccc1
InChI:   InChI=1/C11H7ClN2O3/c12-8-2-1-3-10(6-8)17-11-5-4-9(7-13-11)14(15)16/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.641 g/mol  logS: -3.74523  SlogP: 3.4355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965282  Sterimol/B1: 2.47745  Sterimol/B2: 3.03542  Sterimol/B3: 5.053
  Sterimol/B4: 5.3374  Sterimol/L: 13.9565 
 
 Surface and Volume Properties
  Accessible surface: 436.033  Positive charged surface: 184.753  Negative charged surface: 251.281  Volume: 206.625
  Hydrophobic surface: 345.508  Hydrophilic surface: 90.525
 
 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.