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PUBCHEM-ZINC05698900

 MMsINC code: MMs03352253
Type: Ionized
Formula: C9H21N4O4+
SMILES:   OC(CC([NH3+])CC(=O)NN(CC(=O)[O-])C)C[NH3+]
InChI:   InChI=1/C9H20N4O4/c1-13(5-9(16)17)12-8(15)3-6(11)2-7(14)4-10/h6-7,14H,2-5,10-11H2,1H3,(H,12,15)(H,16,17)/p+1/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=44.3151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.291 g/mol  logS: 0.99264  SlogP: -5.3072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457423  Sterimol/B1: 2.32005  Sterimol/B2: 2.78515  Sterimol/B3: 3.41801
  Sterimol/B4: 6.42654  Sterimol/L: 15.1338 
 
 Surface and Volume Properties
  Accessible surface: 484.57  Positive charged surface: 388.609  Negative charged surface: 95.961  Volume: 235.625
  Hydrophobic surface: 227.94  Hydrophilic surface: 256.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 2
  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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MMs03352252
PUBCHEM-ZINC05698900