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PUBCHEM-ZINC06467913

 MMsINC code: MMs03749600
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+/m0/s1

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Potential Energy
Epot(MMFF94)=-53.1091 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: 0.194283  Sterimol/B1: 2.21703  Sterimol/B2: 3.06022  Sterimol/B3: 3.60214
  Sterimol/B4: 6.64493  Sterimol/L: 10.5331 
 
 Surface and Volume Properties
  Accessible surface: 405.02  Positive charged surface: 305.695  Negative charged surface: 99.3255  Volume: 186.625
  Hydrophobic surface: 116.804  Hydrophilic surface: 288.216
 
 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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Parent related molecule:


MMs03749599
PUBCHEM-ZINC06467913