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PUBCHEM-ZINC06293272

 MMsINC code: MMs03660787
Type: Neutral
Formula: C6H8N2O4
SMILES:   O=C1N(CC(O)=O)C(=O)CC1N
InChI:   InChI=1/C6H8N2O4/c7-3-1-4(9)8(6(3)12)2-5(10)11/h3H,1-2,7H2,(H,10,11)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=8.08646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.14 g/mol  logS: 0.23761  SlogP: -1.8428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156161  Sterimol/B1: 2.90043  Sterimol/B2: 3.01489  Sterimol/B3: 3.37043
  Sterimol/B4: 4.58696  Sterimol/L: 10.1939 
 
 Surface and Volume Properties
  Accessible surface: 335.02  Positive charged surface: 209.168  Negative charged surface: 125.852  Volume: 141.75
  Hydrophobic surface: 96.3535  Hydrophilic surface: 238.6665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03660788
PUBCHEM-ZINC06293272