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PUBCHEM-ZINC05853159

 MMsINC code: MMs03418055
Type: Neutral
Formula: C8H18N4O2
SMILES:   OC(=O)C(N)CCC\N=C/NNCC
InChI:   InChI=1/C8H18N4O2/c1-2-11-12-6-10-5-3-4-7(9)8(13)14/h6-7,11H,2-5,9H2,1H3,(H,10,12)(H,13,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=3.10486e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.258 g/mol  logS: 0.1306  SlogP: -0.6791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348307  Sterimol/B1: 2.52464  Sterimol/B2: 3.26838  Sterimol/B3: 3.30176
  Sterimol/B4: 4.36502  Sterimol/L: 17.0106 
 
 Surface and Volume Properties
  Accessible surface: 469.232  Positive charged surface: 359.873  Negative charged surface: 109.359  Volume: 203.875
  Hydrophobic surface: 227.425  Hydrophilic surface: 241.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.