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PUBCHEM-ZINC04097222

 MMsINC code: MMs03090348
Type: Neutral
Formula: C8H12N2O4
SMILES:   O1C2N(C(C(O)=O)C1CCN)C(=O)C2
InChI:   InChI=1/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=77.8697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.194 g/mol  logS: 0.25094  SlogP: -1.2544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140725  Sterimol/B1: 2.0544  Sterimol/B2: 2.86898  Sterimol/B3: 3.5752
  Sterimol/B4: 7.10786  Sterimol/L: 11.4688 
 
 Surface and Volume Properties
  Accessible surface: 385.007  Positive charged surface: 215.001  Negative charged surface: 107.907  Volume: 174.75
  Hydrophobic surface: 162.29  Hydrophilic surface: 222.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.