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PUBCHEM-ZINC06175446

 MMsINC code: MMs03581575
Type: Ionized
Formula: C9H21N8O+
SMILES:   O=C(Nc1nnn[n-]1)C([NH3+])CCCCNC([NH3+])C
InChI:   InChI=1/C9H20N8O/c1-6(10)12-5-3-2-4-7(11)8(18)13-9-14-16-17-15-9/h6-7,12H,2-5,10-11H2,1H3,(H2,13,14,15,16,17,18)/p+1/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=-28.9817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.322 g/mol  logS: -0.07781  SlogP: -3.2744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496375  Sterimol/B1: 2.43032  Sterimol/B2: 4.41901  Sterimol/B3: 4.90141
  Sterimol/B4: 5.1635  Sterimol/L: 17.1765 
 
 Surface and Volume Properties
  Accessible surface: 529.59  Positive charged surface: 358.526  Negative charged surface: 171.064  Volume: 250.625
  Hydrophobic surface: 196.701  Hydrophilic surface: 332.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 2
  Chiral centers: 2
 
 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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MMs03581574
PUBCHEM-ZINC06175446