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ASINEX-ZINC04409480

 MMsINC code: MMs00333243
Type: Neutral
Formula: C11H8ClN3O2
SMILES:   Clc1ccc(Nc2ncccc2[N+](=O)[O-])cc1
InChI:   InChI=1/C11H8ClN3O2/c12-8-3-5-9(6-4-8)14-11-10(15(16)17)2-1-7-13-11/h1-7H,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.657 g/mol  logS: -3.58284  SlogP: 3.3868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341642  Sterimol/B1: 2.23877  Sterimol/B2: 2.92465  Sterimol/B3: 3.06875
  Sterimol/B4: 6.18793  Sterimol/L: 13.5027 
 
 Surface and Volume Properties
  Accessible surface: 430.368  Positive charged surface: 186.26  Negative charged surface: 244.109  Volume: 208.75
  Hydrophobic surface: 337.472  Hydrophilic surface: 92.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.