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PUBCHEM-ZINC03606286

 MMsINC code: MMs03020330
Type: Ionized
Formula: C9H22N3O3+
SMILES:   OC(NO)C(NC(=O)C([NH3+])CC(C)C)C
InChI:   InChI=1/C9H21N3O3/c1-5(2)4-7(10)9(14)11-6(3)8(13)12-15/h5-8,12-13,15H,4,10H2,1-3H3,(H,11,14)/p+1/t6-,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=28.7521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.293 g/mol  logS: -0.48965  SlogP: -1.5551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121327  Sterimol/B1: 2.34743  Sterimol/B2: 2.86313  Sterimol/B3: 3.94787
  Sterimol/B4: 6.18989  Sterimol/L: 12.6605 
 
 Surface and Volume Properties
  Accessible surface: 458.634  Positive charged surface: 338.454  Negative charged surface: 120.18  Volume: 225.25
  Hydrophobic surface: 206.652  Hydrophilic surface: 251.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs03020329
PUBCHEM-ZINC03606286