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IBS-ZINC04834201

 MMsINC code: MMs01899585
Type: Neutral
Formula: C13H11ClN2O3
SMILES:   Clc1ccc(nc1)NC(=O)C=1C(=CC(OC=1C)=O)C
InChI:   InChI=1/C13H11ClN2O3/c1-7-5-11(17)19-8(2)12(7)13(18)16-10-4-3-9(14)6-15-10/h3-6H,1-2H3,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.695 g/mol  logS: -3.67614  SlogP: 2.4506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662476  Sterimol/B1: 2.14145  Sterimol/B2: 2.8412  Sterimol/B3: 3.32054
  Sterimol/B4: 7.31245  Sterimol/L: 15.7275 
 
 Surface and Volume Properties
  Accessible surface: 478.776  Positive charged surface: 231.119  Negative charged surface: 247.657  Volume: 242.125
  Hydrophobic surface: 363.689  Hydrophilic surface: 115.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.