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PUBCHEM-ZINC02032914

 MMsINC code: MMs02859651
Type: Ionized
Formula: C9H21N4O3+
SMILES:   O=C(NN(CC(=O)[O-])C)CC([NH3+])CCC[NH3+]
InChI:   InChI=1/C9H20N4O3/c1-13(6-9(15)16)12-8(14)5-7(11)3-2-4-10/h7H,2-6,10-11H2,1H3,(H,12,14)(H,15,16)/p+1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=6.97834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.292 g/mol  logS: 0.58833  SlogP: -4.278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594011  Sterimol/B1: 3.18039  Sterimol/B2: 3.25269  Sterimol/B3: 3.62851
  Sterimol/B4: 5.69912  Sterimol/L: 15.1992 
 
 Surface and Volume Properties
  Accessible surface: 467.5  Positive charged surface: 382.587  Negative charged surface: 84.9137  Volume: 228.375
  Hydrophobic surface: 251.939  Hydrophilic surface: 215.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 2
  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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MMs02859650
PUBCHEM-ZINC02032914