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NCID-ZINC01618866

 MMsINC code: MMs02267502
Type: Ionized
Formula: C8H9N2O4-
SMILES:   O=C1N(C)C(=O)N(C)C(C(=O)[O-])=C1C
InChI:   InChI=1/C8H10N2O4/c1-4-5(7(12)13)9(2)8(14)10(3)6(4)11/h1-3H3,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.20826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.17 g/mol  logS: -0.77311  SlogP: -1.4659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736518  Sterimol/B1: 2.07419  Sterimol/B2: 2.95702  Sterimol/B3: 2.95716
  Sterimol/B4: 7.28046  Sterimol/L: 10.0515 
 
 Surface and Volume Properties
  Accessible surface: 363.59  Positive charged surface: 224.23  Negative charged surface: 139.361  Volume: 171
  Hydrophobic surface: 217.791  Hydrophilic surface: 145.799
 
 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:


MMs02267501
NCID-ZINC01618866