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CHEMBLOCK-ZINC02485279

 MMsINC code: MMs00531967
Type: Neutral
Formula: C8H14N4O2
SMILES:   O(C)c1nc(nc(OC)n1)NCCC
InChI:   InChI=1/C8H14N4O2/c1-4-5-9-6-10-7(13-2)12-8(11-6)14-3/h4-5H2,1-3H3,(H,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-44.9927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.226 g/mol  logS: -2.68162  SlogP: 0.7107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233341  Sterimol/B1: 2.37508  Sterimol/B2: 2.37603  Sterimol/B3: 4.63265
  Sterimol/B4: 4.63369  Sterimol/L: 13.9673 
 
 Surface and Volume Properties
  Accessible surface: 429.005  Positive charged surface: 353.927  Negative charged surface: 75.0777  Volume: 193.25
  Hydrophobic surface: 290.962  Hydrophilic surface: 138.043
 
 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.