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ASINEX-ZINC00046000

 MMsINC code: MMs00064033
Type: Neutral
Formula: C12H9ClN2O3
SMILES:   Clc1cccc(\N=C\c2oc([N+](=O)[O-])cc2)c1C
InChI:   InChI=1/C12H9ClN2O3/c1-8-10(13)3-2-4-11(8)14-7-9-5-6-12(18-9)15(16)17/h2-7H,1H3/b14-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.668 g/mol  logS: -5.05744  SlogP: 3.90022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434403  Sterimol/B1: 2.23618  Sterimol/B2: 2.56091  Sterimol/B3: 3.78342
  Sterimol/B4: 6.34838  Sterimol/L: 14.9511 
 
 Surface and Volume Properties
  Accessible surface: 472.535  Positive charged surface: 203.331  Negative charged surface: 269.204  Volume: 226.125
  Hydrophobic surface: 346.157  Hydrophilic surface: 126.378
 
 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.