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BACHEM-ZINC02561025

 MMsINC code: MMs00484121
Type: Neutral
Formula: C8H15N3O4
SMILES:   O(C(=O)CNC(=O)CNC(=O)CN)CC
InChI:   InChI=1/C8H15N3O4/c1-2-15-8(14)5-11-7(13)4-10-6(12)3-9/h2-5,9H2,1H3,(H,10,12)(H,11,13)

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Potential Energy
Epot(MMFF94)=47.1861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.225 g/mol  logS: -0.36242  SlogP: -2.2594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0134068  Sterimol/B1: 2.40227  Sterimol/B2: 2.51471  Sterimol/B3: 2.9265
  Sterimol/B4: 3.63188  Sterimol/L: 17.8834 
 
 Surface and Volume Properties
  Accessible surface: 467.753  Positive charged surface: 350.66  Negative charged surface: 117.092  Volume: 201.25
  Hydrophobic surface: 224.292  Hydrophilic surface: 243.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00484122
BACHEM-ZINC02561025