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PUBCHEM-ZINC05716009

 MMsINC code: MMs03356860
Type: Neutral
Formula: C8H8Cl2N2O
SMILES:   Clc1ccc(nc1)NC(=O)CCCl
InChI:   InChI=1/C8H8Cl2N2O/c9-4-3-8(13)12-7-2-1-6(10)5-11-7/h1-2,5H,3-4H2,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.071 g/mol  logS: -2.02158  SlogP: 2.3024  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0173832  Sterimol/B1: 2.35652  Sterimol/B2: 2.40473  Sterimol/B3: 3.0427
  Sterimol/B4: 4.76229  Sterimol/L: 14.6526 
 
 Surface and Volume Properties
  Accessible surface: 403.818  Positive charged surface: 201.227  Negative charged surface: 202.591  Volume: 182.625
  Hydrophobic surface: 272.637  Hydrophilic surface: 131.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.