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PUBCHEM-ZINC05964768

 MMsINC code: MMs03465141
Type: Neutral
Formula: C8H18N4O
SMILES:   O=C(NCCCCN=C(N)N)CC
InChI:   InChI=1/C8H18N4O/c1-2-7(13)11-5-3-4-6-12-8(9)10/h2-6H2,1H3,(H,11,13)(H4,9,10,12)

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Potential Energy
Epot(MMFF94)=-23.6403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.259 g/mol  logS: -0.69632  SlogP: -0.4338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386452  Sterimol/B1: 2.52196  Sterimol/B2: 2.87303  Sterimol/B3: 3.30726
  Sterimol/B4: 3.78398  Sterimol/L: 16.1977 
 
 Surface and Volume Properties
  Accessible surface: 451.408  Positive charged surface: 359.828  Negative charged surface: 91.5797  Volume: 194.625
  Hydrophobic surface: 235.041  Hydrophilic surface: 216.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03465142
PUBCHEM-ZINC05964768