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PUBCHEM-ZINC02020237

 MMsINC code: MMs02855664
Type: Ionized
Formula: C7H21N4O+3
SMILES:   O=C(NC[NH3+])CC([NH3+])CCC[NH3+]
InChI:   InChI=1/C7H18N4O/c8-3-1-2-6(10)4-7(12)11-5-9/h6H,1-5,8-10H2,(H,11,12)/p+3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-16.0423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.272 g/mol  logS: 1.24502  SlogP: -3.6753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460368  Sterimol/B1: 2.94538  Sterimol/B2: 3.23734  Sterimol/B3: 3.29108
  Sterimol/B4: 3.41186  Sterimol/L: 14.6926 
 
 Surface and Volume Properties
  Accessible surface: 425.764  Positive charged surface: 400.882  Negative charged surface: 24.8817  Volume: 191.625
  Hydrophobic surface: 177.306  Hydrophilic surface: 248.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs02855663
PUBCHEM-ZINC02020237