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ENAMINE-ZINC04206636

 MMsINC code: MMs01534365
Type: Neutral
Formula: C6H8N2O4
SMILES:   O=C1N(CC(O)=O)C(=O)N(C1)C
InChI:   InChI=1/C6H8N2O4/c1-7-2-4(9)8(6(7)12)3-5(10)11/h2-3H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.7804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.14 g/mol  logS: 0.07566  SlogP: -1.035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112115  Sterimol/B1: 2.66584  Sterimol/B2: 3.10555  Sterimol/B3: 3.13868
  Sterimol/B4: 5.19404  Sterimol/L: 10.7708 
 
 Surface and Volume Properties
  Accessible surface: 337.79  Positive charged surface: 234.034  Negative charged surface: 103.756  Volume: 144.5
  Hydrophobic surface: 151.861  Hydrophilic surface: 185.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01534366
ENAMINE-ZINC04206636