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PUBCHEM-ZINC05764814

 MMsINC code: MMs03378328
Type: Ionized
Formula: C7H17N4O2+
SMILES:   O=C([O-])C([NH2+]C)CCCNC(=[NH2+])N
InChI:   InChI=1/C7H16N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/p+1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-51.3111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.239 g/mol  logS: -0.28907  SlogP: -5.2583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100882  Sterimol/B1: 2.24943  Sterimol/B2: 2.40119  Sterimol/B3: 3.71136
  Sterimol/B4: 6.3462  Sterimol/L: 12.8065 
 
 Surface and Volume Properties
  Accessible surface: 418.509  Positive charged surface: 330.975  Negative charged surface: 87.5336  Volume: 188.875
  Hydrophobic surface: 140.924  Hydrophilic surface: 277.585
 
 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:


MMs03378327
PUBCHEM-ZINC05764814