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ENAMINE-ZINC04206636

 MMsINC code: MMs01534366
Type: Ionized
Formula: C6H7N2O4-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.846784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.132 g/mol  logS: -0.18479  SlogP: -2.3697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114994  Sterimol/B1: 2.75392  Sterimol/B2: 3.00356  Sterimol/B3: 3.53964
  Sterimol/B4: 4.96281  Sterimol/L: 10.8679 
 
 Surface and Volume Properties
  Accessible surface: 332.606  Positive charged surface: 204.84  Negative charged surface: 127.766  Volume: 141
  Hydrophobic surface: 155.365  Hydrophilic surface: 177.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01534365
ENAMINE-ZINC04206636