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APOLLO-ZINC01697573

 MMsINC code: MMs00049839
Type: Neutral
Formula: C8H2Cl2N2O2
SMILES:   Clc1c(O)c(C#N)c(C#N)c(O)c1Cl
InChI:   InChI=1/C8H2Cl2N2O2/c9-5-6(10)8(14)4(2-12)3(1-11)7(5)13/h13-14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.022 g/mol  logS: -2.83142  SlogP: 2.14797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173067  Sterimol/B1: 2.09956  Sterimol/B2: 2.36872  Sterimol/B3: 2.92841
  Sterimol/B4: 7.20927  Sterimol/L: 9.05005 
 
 Surface and Volume Properties
  Accessible surface: 372.624  Positive charged surface: 130.529  Negative charged surface: 242.095  Volume: 171.875
  Hydrophobic surface: 156.449  Hydrophilic surface: 216.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.