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PUBCHEM-ZINC05134237

 MMsINC code: MMs03209191
Type: Neutral
Formula: C7H8N2O4
SMILES:   o1nc(O)c2c1CCNC2C(O)=O
InChI:   InChI=1/C7H8N2O4/c10-6-4-3(13-9-6)1-2-8-5(4)7(11)12/h5,8H,1-2H2,(H,9,10)(H,11,12)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=54.2098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.151 g/mol  logS: -0.05367  SlogP: -0.25293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143073  Sterimol/B1: 2.79053  Sterimol/B2: 3.3254  Sterimol/B3: 4.23403
  Sterimol/B4: 4.23892  Sterimol/L: 9.38431 
 
 Surface and Volume Properties
  Accessible surface: 333.234  Positive charged surface: 213.103  Negative charged surface: 120.131  Volume: 149.25
  Hydrophobic surface: 141.78  Hydrophilic surface: 191.454
 
 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.