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NCID-ZINC04946187

 MMsINC code: MMs02417861
Type: Neutral
Formula: C6H9N3O5
SMILES:   OC(=O)C(N)CC(=O)\N=C\NC(O)=O
InChI:   InChI=1/C6H9N3O5/c7-3(5(11)12)1-4(10)8-2-9-6(13)14/h2-3H,1,7H2,(H,11,12)(H,13,14)(H,8,9,10)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=2.46246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.154 g/mol  logS: 0.23761  SlogP: -1.3891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538089  Sterimol/B1: 2.81838  Sterimol/B2: 2.98284  Sterimol/B3: 3.03121
  Sterimol/B4: 3.84885  Sterimol/L: 12.8236 
 
 Surface and Volume Properties
  Accessible surface: 389.855  Positive charged surface: 256.343  Negative charged surface: 133.512  Volume: 163.125
  Hydrophobic surface: 64.8959  Hydrophilic surface: 324.9591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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.