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PUBCHEM-ZINC06293246

 MMsINC code: MMs03660745
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-/m0/s1

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Potential Energy
Epot(MMFF94)=7.95205 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: 0.142192  Sterimol/B1: 2.80688  Sterimol/B2: 2.92914  Sterimol/B3: 3.32615
  Sterimol/B4: 5.04789  Sterimol/L: 10.7895 
 
 Surface and Volume Properties
  Accessible surface: 334.301  Positive charged surface: 204.599  Negative charged surface: 129.702  Volume: 140.875
  Hydrophobic surface: 96.838  Hydrophilic surface: 237.463
 
 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


MMs03660746
PUBCHEM-ZINC06293246