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PUBCHEM-ZINC05157336

 MMsINC code: MMs03213789
Type: Neutral
Formula: C7H8N2O4
SMILES:   o1nc(O)c2c1CC(NC2)C(O)=O
InChI:   InChI=1/C7H8N2O4/c10-6-3-2-8-4(7(11)12)1-5(3)13-9-6/h4,8H,1-2H2,(H,9,10)(H,11,12)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=46.3449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.151 g/mol  logS: -0.05367  SlogP: -0.25453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817284  Sterimol/B1: 2.54157  Sterimol/B2: 2.72921  Sterimol/B3: 3.09057
  Sterimol/B4: 4.71071  Sterimol/L: 11.5715 
 
 Surface and Volume Properties
  Accessible surface: 341.891  Positive charged surface: 206.795  Negative charged surface: 135.096  Volume: 149.375
  Hydrophobic surface: 119.404  Hydrophilic surface: 222.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.