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PUBCHEM-ZINC03089275

 MMsINC code: MMs02992035
Type: Neutral
Formula: C9H17N3O4
SMILES:   O(C(C)(C)C)C(=O)NC(CC(=O)N)C(=O)N
InChI:   InChI=1/C9H17N3O4/c1-9(2,3)16-8(15)12-5(7(11)14)4-6(10)13/h5H,4H2,1-3H3,(H2,10,13)(H2,11,14)(H,12,15)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=22.9929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.252 g/mol  logS: -1.2606  SlogP: -0.7596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898492  Sterimol/B1: 3.34552  Sterimol/B2: 3.49297  Sterimol/B3: 3.65424
  Sterimol/B4: 6.0557  Sterimol/L: 12.5395 
 
 Surface and Volume Properties
  Accessible surface: 454.949  Positive charged surface: 312.165  Negative charged surface: 142.784  Volume: 214.125
  Hydrophobic surface: 171.607  Hydrophilic surface: 283.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.