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CHEMBLOCK-ZINC00053613

 MMsINC code: MMs00490362
Type: Neutral
Formula: C12H17ClN4O2
SMILES:   Clc1nc(nc(N2CCOCC2)c1)N1CCOCC1
InChI:   InChI=1/C12H17ClN4O2/c13-10-9-11(16-1-5-18-6-2-16)15-12(14-10)17-3-7-19-8-4-17/h9H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.747 g/mol  logS: -2.68407  SlogP: 0.8032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620782  Sterimol/B1: 2.91125  Sterimol/B2: 3.38464  Sterimol/B3: 4.34019
  Sterimol/B4: 6.67284  Sterimol/L: 13.8184 
 
 Surface and Volume Properties
  Accessible surface: 496.885  Positive charged surface: 377.376  Negative charged surface: 119.509  Volume: 254
  Hydrophobic surface: 417.193  Hydrophilic surface: 79.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.