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PUBCHEM-ZINC03581275

 MMsINC code: MMs03017009
Type: Neutral
Formula: C11H21N3O3
SMILES:   O=C(NC(C=O)C)C(NC(=O)C(N)C)C(C)C
InChI:   InChI=1/C11H21N3O3/c1-6(2)9(14-10(16)8(4)12)11(17)13-7(3)5-15/h5-9H,12H2,1-4H3,(H,13,17)(H,14,16)/t7-,8+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=68.4906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.307 g/mol  logS: -1.04476  SlogP: -0.822  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116459  Sterimol/B1: 2.5185  Sterimol/B2: 3.10647  Sterimol/B3: 3.89562
  Sterimol/B4: 6.68947  Sterimol/L: 13.7751 
 
 Surface and Volume Properties
  Accessible surface: 475.46  Positive charged surface: 321.199  Negative charged surface: 154.262  Volume: 241.5
  Hydrophobic surface: 230.948  Hydrophilic surface: 244.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03017010
PUBCHEM-ZINC03581275