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PUBCHEM-ZINC04764175

 MMsINC code: MMs03168090
Type: Ionized
Formula: C9H20N3O3+
SMILES:   OCC(NC(=O)C([NH3+])C(CC)C)C(=O)N
InChI:   InChI=1/C9H19N3O3/c1-3-5(2)7(10)9(15)12-6(4-13)8(11)14/h5-7,13H,3-4,10H2,1-2H3,(H2,11,14)(H,12,15)/p+1/t5-,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=33.3234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.277 g/mol  logS: -0.75207  SlogP: -2.3946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217776  Sterimol/B1: 2.256  Sterimol/B2: 3.00522  Sterimol/B3: 4.30645
  Sterimol/B4: 6.35347  Sterimol/L: 11.9684 
 
 Surface and Volume Properties
  Accessible surface: 442.368  Positive charged surface: 330.397  Negative charged surface: 111.971  Volume: 217
  Hydrophobic surface: 195.236  Hydrophilic surface: 247.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03168089
PUBCHEM-ZINC04764175