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BACHEM-ZINC04899426

 MMsINC code: MMs00484872
Type: Neutral
Formula: C9H19N3O3
SMILES:   OCC(NC(=O)C(N)CC(C)C)C(=O)N
InChI:   InChI=1/C9H19N3O3/c1-5(2)3-6(10)9(15)12-7(4-13)8(11)14/h5-7,13H,3-4,10H2,1-2H3,(H2,11,14)(H,12,15)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=51.7476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.269 g/mol  logS: -1.08991  SlogP: -1.6778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112001  Sterimol/B1: 2.58109  Sterimol/B2: 2.76873  Sterimol/B3: 4.12496
  Sterimol/B4: 5.49035  Sterimol/L: 12.9968 
 
 Surface and Volume Properties
  Accessible surface: 450.446  Positive charged surface: 320.847  Negative charged surface: 129.599  Volume: 215.125
  Hydrophobic surface: 182.717  Hydrophilic surface: 267.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00484873
BACHEM-ZINC04899426