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ASINEX-ZINC02034658

 MMsINC code: MMs00261057
Type: Neutral
Formula: C6H6Cl2N4
SMILES:   Clc1nc(nc(Cl)n1)NCC=C
InChI:   InChI=1/C6H6Cl2N4/c1-2-3-9-6-11-4(7)10-5(8)12-6/h2H,1,3H2,(H,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-49.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.048 g/mol  logS: -4.01669  SlogP: 1.7763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394878  Sterimol/B1: 2.20926  Sterimol/B2: 3.17168  Sterimol/B3: 4.31485
  Sterimol/B4: 4.88033  Sterimol/L: 12.5748 
 
 Surface and Volume Properties
  Accessible surface: 394.257  Positive charged surface: 154.919  Negative charged surface: 239.338  Volume: 166.75
  Hydrophobic surface: 243.252  Hydrophilic surface: 151.005
 
 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.