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PUBCHEM-ZINC05688679

 MMsINC code: MMs03349091
Type: Neutral
Formula: C8H18N4O2
SMILES:   OC(=O)C(N)CCC\N=C(/N(C)C)\N
InChI:   InChI=1/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=8.5027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.258 g/mol  logS: 0.21016  SlogP: -0.9452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744458  Sterimol/B1: 2.15515  Sterimol/B2: 3.17894  Sterimol/B3: 3.74135
  Sterimol/B4: 5.03198  Sterimol/L: 14.3958 
 
 Surface and Volume Properties
  Accessible surface: 447.093  Positive charged surface: 371.724  Negative charged surface: 75.3694  Volume: 202.375
  Hydrophobic surface: 249.397  Hydrophilic surface: 197.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.