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NCID-ZINC01582865

 MMsINC code: MMs02239826
Type: Neutral
Formula: C8H6ClN3O3
SMILES:   Clc1cc2OC(=O)Nc2cc1NC(=O)N
InChI:   InChI=1/C8H6ClN3O3/c9-3-1-6-5(12-8(14)15-6)2-4(3)11-7(10)13/h1-2H,(H,12,14)(H3,10,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.607 g/mol  logS: -3.04595  SlogP: 1.7549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00813395  Sterimol/B1: 2.097  Sterimol/B2: 2.59406  Sterimol/B3: 3.12362
  Sterimol/B4: 5.8767  Sterimol/L: 12.4864 
 
 Surface and Volume Properties
  Accessible surface: 381.873  Positive charged surface: 198.353  Negative charged surface: 183.52  Volume: 174.5
  Hydrophobic surface: 154.606  Hydrophilic surface: 227.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.