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IFLAB-ZINC03866143

 MMsINC code: MMs02005875
Type: Neutral
Formula: C8H9Cl2N3O
SMILES:   Clc1nc(nc(Cl)c1)N1CCOCC1
InChI:   InChI=1/C8H9Cl2N3O/c9-6-5-7(10)12-8(11-6)13-1-3-14-4-2-13/h5H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.086 g/mol  logS: -3.19947  SlogP: 1.62  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642696  Sterimol/B1: 2.88767  Sterimol/B2: 2.96213  Sterimol/B3: 4.65791
  Sterimol/B4: 4.66716  Sterimol/L: 11.0371 
 
 Surface and Volume Properties
  Accessible surface: 408.215  Positive charged surface: 223.634  Negative charged surface: 184.581  Volume: 187.5
  Hydrophobic surface: 345.623  Hydrophilic surface: 62.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.