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PUBCHEM-ZINC06468840

 MMsINC code: MMs03750448
Type: Ionized
Formula: C7H17N4O2+
SMILES:   O=C([O-])C([NH3+])CCC(NC(=[NH2+])N)C
InChI:   InChI=1/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/p+1/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=-54.5415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.239 g/mol  logS: -0.5407  SlogP: -4.8211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101938  Sterimol/B1: 2.37772  Sterimol/B2: 2.57892  Sterimol/B3: 3.38199
  Sterimol/B4: 6.8463  Sterimol/L: 11.6569 
 
 Surface and Volume Properties
  Accessible surface: 413.72  Positive charged surface: 307.662  Negative charged surface: 106.059  Volume: 186.75
  Hydrophobic surface: 116.771  Hydrophilic surface: 296.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 4
  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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MMs03750447
PUBCHEM-ZINC06468840