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BACHEM-ZINC02522616

 MMsINC code: MMs00483398
Type: Neutral
Formula: C7H13N3O5
SMILES:   OC(=O)C(NC(=O)C(N)CO)CC(=O)N
InChI:   InChI=1/C7H13N3O5/c8-3(2-11)6(13)10-4(7(14)15)1-5(9)12/h3-4,11H,1-2,8H2,(H2,9,12)(H,10,13)(H,14,15)/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=41.2952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.197 g/mol  logS: 0.59175  SlogP: -3.2492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145211  Sterimol/B1: 3.00499  Sterimol/B2: 3.81326  Sterimol/B3: 4.39437
  Sterimol/B4: 5.10937  Sterimol/L: 11.6184 
 
 Surface and Volume Properties
  Accessible surface: 416.154  Positive charged surface: 286.586  Negative charged surface: 129.568  Volume: 186.5
  Hydrophobic surface: 93.409  Hydrophilic surface: 322.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: no related molecules available.