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BACHEM-ZINC01529431

 MMsINC code: MMs00482150
Type: Neutral
Formula: C7H15N3O3
SMILES:   OC(=O)C(N)CCCCNC(=O)N
InChI:   InChI=1/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-11.5787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.215 g/mol  logS: -0.00283  SlogP: -0.7631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454798  Sterimol/B1: 2.57248  Sterimol/B2: 3.05469  Sterimol/B3: 3.23322
  Sterimol/B4: 3.71736  Sterimol/L: 14.3673 
 
 Surface and Volume Properties
  Accessible surface: 412.276  Positive charged surface: 302.954  Negative charged surface: 109.322  Volume: 178.625
  Hydrophobic surface: 137.436  Hydrophilic surface: 274.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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.