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ASINEX-ZINC00076263

 MMsINC code: MMs00070149
Type: Neutral
Formula: C8H14N4O2
SMILES:   O=C1NC2N(CC)C(=O)NC2N1CC
InChI:   InChI=1/C8H14N4O2/c1-3-11-5-6(10-7(11)13)12(4-2)8(14)9-5/h5-6H,3-4H2,1-2H3,(H,9,14)(H,10,13)/t5-,6+

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Potential Energy
Epot(MMFF94)=21.0567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.226 g/mol  logS: -0.1197  SlogP: -0.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131774  Sterimol/B1: 2.39188  Sterimol/B2: 4.38655  Sterimol/B3: 4.44939
  Sterimol/B4: 4.50483  Sterimol/L: 11.9221 
 
 Surface and Volume Properties
  Accessible surface: 388.998  Positive charged surface: 274.9  Negative charged surface: 114.098  Volume: 184.625
  Hydrophobic surface: 206.908  Hydrophilic surface: 182.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.