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BACHEM-ZINC02244322

 MMsINC code: MMs00482824
Type: Neutral
Formula: C5H12N4O3
SMILES:   OC(=O)C(N)CCNC(NO)=N
InChI:   InChI=1/C5H12N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,12H,1-2,6H2,(H,10,11)(H3,7,8,9)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=21.6474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.176 g/mol  logS: 0.39656  SlogP: -1.70843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613144  Sterimol/B1: 2.72837  Sterimol/B2: 2.76299  Sterimol/B3: 2.93184
  Sterimol/B4: 4.04514  Sterimol/L: 13.0948 
 
 Surface and Volume Properties
  Accessible surface: 375.749  Positive charged surface: 250.75  Negative charged surface: 124.998  Volume: 154.5
  Hydrophobic surface: 65.364  Hydrophilic surface: 310.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.