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PUBCHEM-ZINC05337928

 MMsINC code: MMs03244221
Type: Neutral
Formula: C17H13Cl2N3O2
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(=O)Nc1nccc(c1)C
InChI:   InChI=1/C17H13Cl2N3O2/c1-9-6-7-20-13(8-9)21-17(23)14-10(2)24-22-16(14)15-11(18)4-3-5-12(15)19/h3-8H,1-2H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.216 g/mol  logS: -5.70541  SlogP: 4.91254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181955  Sterimol/B1: 3.38282  Sterimol/B2: 5.16223  Sterimol/B3: 5.92482
  Sterimol/B4: 7.37504  Sterimol/L: 13.3022 
 
 Surface and Volume Properties
  Accessible surface: 575.374  Positive charged surface: 282.076  Negative charged surface: 293.297  Volume: 311.375
  Hydrophobic surface: 524.154  Hydrophilic surface: 51.22
 
 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.