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PUBCHEM-ZINC06884906

 MMsINC code: MMs03889270
Type: Neutral
Formula: C18H13ClN2O3
SMILES:   Clc1ccccc1-c1oc(cc1)C(=O)NNC(=O)c1ccccc1
InChI:   InChI=1/C18H13ClN2O3/c19-14-9-5-4-8-13(14)15-10-11-16(24-15)18(23)21-20-17(22)12-6-2-1-3-7-12/h1-11H,(H,20,22)(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.766 g/mol  logS: -6.46444  SlogP: 3.6748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163873  Sterimol/B1: 3.1541  Sterimol/B2: 3.77085  Sterimol/B3: 3.99629
  Sterimol/B4: 5.67737  Sterimol/L: 18.7516 
 
 Surface and Volume Properties
  Accessible surface: 587.364  Positive charged surface: 278.891  Negative charged surface: 308.473  Volume: 303.75
  Hydrophobic surface: 482.585  Hydrophilic surface: 104.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.