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NCID-ZINC01662467

 MMsINC code: MMs02299243
Type: Neutral
Formula: C5H9N3O4
SMILES:   OC(=O)C(N)CC(=O)N\C=N/O
InChI:   InChI=1/C5H9N3O4/c6-3(5(10)11)1-4(9)7-2-8-12/h2-3,12H,1,6H2,(H,10,11)(H,7,8,9)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=25.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.144 g/mol  logS: 0.56896  SlogP: -1.6779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637603  Sterimol/B1: 2.63789  Sterimol/B2: 2.97508  Sterimol/B3: 2.98322
  Sterimol/B4: 3.98702  Sterimol/L: 12.0209 
 
 Surface and Volume Properties
  Accessible surface: 360.18  Positive charged surface: 235.776  Negative charged surface: 124.405  Volume: 146.25
  Hydrophobic surface: 64.7609  Hydrophilic surface: 295.4191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.