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PUBCHEM-ZINC05964768

 MMsINC code: MMs03465142
Type: Ionized
Formula: C8H19N4O+
SMILES:   O=C(NCCCCNC(=[NH2+])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)/p+1

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Potential Energy
Epot(MMFF94)=-75.1121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.267 g/mol  logS: -0.67193  SlogP: -2.0438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524126  Sterimol/B1: 2.59026  Sterimol/B2: 2.80716  Sterimol/B3: 3.49368
  Sterimol/B4: 4.97147  Sterimol/L: 15.0102 
 
 Surface and Volume Properties
  Accessible surface: 449.343  Positive charged surface: 374.402  Negative charged surface: 74.9405  Volume: 200.375
  Hydrophobic surface: 232.948  Hydrophilic surface: 216.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs03465141
PUBCHEM-ZINC05964768