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PUBCHEM-ZINC06452004

 MMsINC code: MMs03740843
Type: Neutral
Formula: C8H18N4O2
SMILES:   OC(=O)C(N)CCCN\C(=N\C)\NC
InChI:   InChI=1/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-6.10075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.258 g/mol  logS: 0.21016  SlogP: -1.0267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525249  Sterimol/B1: 2.56393  Sterimol/B2: 2.92968  Sterimol/B3: 3.31987
  Sterimol/B4: 6.10743  Sterimol/L: 13.3816 
 
 Surface and Volume Properties
  Accessible surface: 454.373  Positive charged surface: 378.699  Negative charged surface: 75.6744  Volume: 204.125
  Hydrophobic surface: 271.431  Hydrophilic surface: 182.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.