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ACROSORGANICS-ZINC01532525

 MMsINC code: MMs00009025
Type: Ionized
Formula: C6H15N4O2+
SMILES:   O=C([O-])C([NH3+])CCCNC(=[NH2+])N
InChI:   InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-58.7155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.212 g/mol  logS: -0.21349  SlogP: -5.2096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431391  Sterimol/B1: 2.71336  Sterimol/B2: 2.84206  Sterimol/B3: 3.12555
  Sterimol/B4: 4.16442  Sterimol/L: 13.4532 
 
 Surface and Volume Properties
  Accessible surface: 395.047  Positive charged surface: 304.684  Negative charged surface: 90.363  Volume: 170.75
  Hydrophobic surface: 103.956  Hydrophilic surface: 291.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 4
  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:


MMs00009024
ACROSORGANICS-ZINC01532525