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PUBCHEM-ZINC05116930

 MMsINC code: MMs03204584
Type: Neutral
Formula: C7H9N3O4
SMILES:   OC1=CN=C(NC1=O)CC(N)C(O)=O
InChI:   InChI=1/C7H9N3O4/c8-3(7(13)14)1-5-9-2-4(11)6(12)10-5/h2-3,11H,1,8H2,(H,13,14)(H,9,10,12)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=42.0074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.166 g/mol  logS: 0.0902  SlogP: -1.2839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752527  Sterimol/B1: 2.50712  Sterimol/B2: 2.70487  Sterimol/B3: 3.46338
  Sterimol/B4: 4.8541  Sterimol/L: 12.2419 
 
 Surface and Volume Properties
  Accessible surface: 374.616  Positive charged surface: 257.142  Negative charged surface: 117.474  Volume: 162.75
  Hydrophobic surface: 103.06  Hydrophilic surface: 271.556
 
 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.