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PUBCHEM-ZINC05117020

 MMsINC code: MMs03204644
Type: Neutral
Formula: C11H12Cl2N2O2
SMILES:   Clc1cc2n(cnc2cc1Cl)CCOCCO
InChI:   InChI=1/C11H12Cl2N2O2/c12-8-5-10-11(6-9(8)13)15(7-14-10)1-3-17-4-2-16/h5-7,16H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.135 g/mol  logS: -3.10727  SlogP: 2.6184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527549  Sterimol/B1: 2.5715  Sterimol/B2: 3.61456  Sterimol/B3: 4.54673
  Sterimol/B4: 5.84257  Sterimol/L: 14.9287 
 
 Surface and Volume Properties
  Accessible surface: 488.244  Positive charged surface: 286.115  Negative charged surface: 202.128  Volume: 235
  Hydrophobic surface: 401.792  Hydrophilic surface: 86.452
 
 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.