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ASINEX-ZINC00075874

 MMsINC code: MMs00070087
Type: Neutral
Formula: C8H14N4O2
SMILES:   O=C1N(C2NC(=O)NC2N1CC)CC
InChI:   InChI=1/C8H14N4O2/c1-3-11-5-6(10-7(13)9-5)12(4-2)8(11)14/h5-6H,3-4H2,1-2H3,(H2,9,10,13)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=22.0734 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: 0.140874  Sterimol/B1: 2.74564  Sterimol/B2: 3.51141  Sterimol/B3: 3.53513
  Sterimol/B4: 6.41199  Sterimol/L: 11.4821 
 
 Surface and Volume Properties
  Accessible surface: 381.968  Positive charged surface: 270.148  Negative charged surface: 111.82  Volume: 183.625
  Hydrophobic surface: 204.066  Hydrophilic surface: 177.902
 
 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.