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BACHEM-ZINC02560827

 MMsINC code: MMs00483938
Type: Neutral
Formula: C7H13N3O3
SMILES:   O=C(N)C(NC(=O)C)CCC(=O)N
InChI:   InChI=1/C7H13N3O3/c1-4(11)10-5(7(9)13)2-3-6(8)12/h5H,2-3H2,1H3,(H2,8,12)(H2,9,13)(H,10,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=16.4023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.199 g/mol  logS: -0.41128  SlogP: -1.7581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932943  Sterimol/B1: 2.3165  Sterimol/B2: 2.70672  Sterimol/B3: 3.32464
  Sterimol/B4: 7.47535  Sterimol/L: 11.455 
 
 Surface and Volume Properties
  Accessible surface: 390.587  Positive charged surface: 258.527  Negative charged surface: 132.06  Volume: 171.875
  Hydrophobic surface: 142.66  Hydrophilic surface: 247.927
 
 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.