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PUBCHEM-ZINC05932803

 MMsINC code: MMs03450744
Type: Neutral
Formula: C10H9Cl3N2O2
SMILES:   Clc1cc2n(COCCO)c(Cl)nc2cc1Cl
InChI:   InChI=1/C10H9Cl3N2O2/c11-6-3-8-9(4-7(6)12)15(10(13)14-8)5-17-2-1-16/h3-4,16H,1-2,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.553 g/mol  logS: -4.1488  SlogP: 3.2293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974838  Sterimol/B1: 2.90293  Sterimol/B2: 3.92592  Sterimol/B3: 5.02521
  Sterimol/B4: 5.90307  Sterimol/L: 13.8912 
 
 Surface and Volume Properties
  Accessible surface: 482.981  Positive charged surface: 216.393  Negative charged surface: 266.588  Volume: 233
  Hydrophobic surface: 384.975  Hydrophilic surface: 98.006
 
 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.