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BACHEM-ZINC02561044

 MMsINC code: MMs00484132
Type: Neutral
Formula: C8H15N3O4
SMILES:   OC(=O)CN(C(=O)CN(C(=O)CN)C)C
InChI:   InChI=1/C8H15N3O4/c1-10(6(12)3-9)4-7(13)11(2)5-8(14)15/h3-5,9H2,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=62.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.225 g/mol  logS: 0.5891  SlogP: -2.0535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113668  Sterimol/B1: 2.29491  Sterimol/B2: 2.34564  Sterimol/B3: 4.35233
  Sterimol/B4: 6.05022  Sterimol/L: 12.4231 
 
 Surface and Volume Properties
  Accessible surface: 433.677  Positive charged surface: 335.605  Negative charged surface: 98.0717  Volume: 200.125
  Hydrophobic surface: 212.614  Hydrophilic surface: 221.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.