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PUBCHEM-ZINC06753339

 MMsINC code: MMs03850388
Type: Ionized
Formula: C7H17N4O2+
SMILES:   O=C([O-])CC([NH3+])CCCNC(=[NH2+])N
InChI:   InChI=1/C7H16N4O2/c8-5(4-6(12)13)2-1-3-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/p+1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-97.3475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.239 g/mol  logS: -0.09541  SlogP: -4.8195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668809  Sterimol/B1: 2.63927  Sterimol/B2: 3.20646  Sterimol/B3: 3.30044
  Sterimol/B4: 3.64512  Sterimol/L: 14.3421 
 
 Surface and Volume Properties
  Accessible surface: 413.632  Positive charged surface: 321.099  Negative charged surface: 92.5335  Volume: 185
  Hydrophobic surface: 130.881  Hydrophilic surface: 282.751
 
 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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MMs03850387
PUBCHEM-ZINC06753339