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PUBCHEM-ZINC04764184

 MMsINC code: MMs03168095
Type: Neutral
Formula: C9H19N3O3
SMILES:   OCC(NC(=O)C(N)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)/t5-,6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=58.5746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.269 g/mol  logS: -0.77646  SlogP: -1.6778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102859  Sterimol/B1: 2.77227  Sterimol/B2: 3.14441  Sterimol/B3: 3.61118
  Sterimol/B4: 5.57124  Sterimol/L: 13.2402 
 
 Surface and Volume Properties
  Accessible surface: 441.851  Positive charged surface: 314.882  Negative charged surface: 126.969  Volume: 212.5
  Hydrophobic surface: 187.815  Hydrophilic surface: 254.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03168096
PUBCHEM-ZINC04764184