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PUBCHEM-ZINC06486885

 MMsINC code: MMs03761699
Type: Ionized
Formula: C8H19N3O3+2
SMILES:   OCC(NC(=O)C([NH3+])C)CC([NH3+])C=O
InChI:   InChI=1/C8H17N3O3/c1-5(9)8(14)11-7(4-13)2-6(10)3-12/h3,5-7,13H,2,4,9-10H2,1H3,(H,11,14)/p+2/t5-,6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=27.7436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.258 g/mol  logS: 0.54396  SlogP: -3.7066  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128739  Sterimol/B1: 3.13366  Sterimol/B2: 3.16846  Sterimol/B3: 4.62797
  Sterimol/B4: 5.05651  Sterimol/L: 11.6243 
 
 Surface and Volume Properties
  Accessible surface: 425.714  Positive charged surface: 349.809  Negative charged surface: 75.9056  Volume: 201.5
  Hydrophobic surface: 179.529  Hydrophilic surface: 246.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs03761698
PUBCHEM-ZINC06486885