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PUBCHEM-ZINC05932807

 MMsINC code: MMs03450748
Type: Neutral
Formula: C10H10Cl2N2O2
SMILES:   Clc1cc2n(cnc2cc1Cl)COCCO
InChI:   InChI=1/C10H10Cl2N2O2/c11-7-3-9-10(4-8(7)12)14(5-13-9)6-16-2-1-15/h3-5,15H,1-2,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.108 g/mol  logS: -2.81277  SlogP: 2.5759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022121  Sterimol/B1: 2.52186  Sterimol/B2: 2.74499  Sterimol/B3: 2.79488
  Sterimol/B4: 5.91797  Sterimol/L: 15.0149 
 
 Surface and Volume Properties
  Accessible surface: 459.568  Positive charged surface: 258.288  Negative charged surface: 201.28  Volume: 218.5
  Hydrophobic surface: 373.02  Hydrophilic surface: 86.548
 
 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.