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ASINEX-ZINC04575281

 MMsINC code: MMs00353190
Type: Ionized
Formula: C8H11N2O4-
SMILES:   O=C1N(C(C(=O)[O-])C)C(=O)NC1(C)C
InChI:   InChI=1/C8H12N2O4/c1-4(5(11)12)10-6(13)8(2,3)9-7(10)14/h4H,1-3H3,(H,9,14)(H,11,12)/p-1/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.186 g/mol  logS: -1.27241  SlogP: -1.5448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188618  Sterimol/B1: 2.56192  Sterimol/B2: 3.72854  Sterimol/B3: 4.12706
  Sterimol/B4: 5.39764  Sterimol/L: 10.6206 
 
 Surface and Volume Properties
  Accessible surface: 373.256  Positive charged surface: 206.047  Negative charged surface: 167.209  Volume: 174
  Hydrophobic surface: 156.381  Hydrophilic surface: 216.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00353189
ASINEX-ZINC04575281