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PUBCHEM-ZINC04202505

 MMsINC code: MMs03098855
Type: Ionized
Formula: C6H8N2O4-2
SMILES:   O=C([O-])C1NCC(NC1)C(=O)[O-]
InChI:   InChI=1/C6H10N2O4/c9-5(10)3-1-7-4(2-8-3)6(11)12/h3-4,7-8H,1-2H2,(H,9,10)(H,11,12)/p-2/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.14 g/mol  logS: 0.21416  SlogP: -4.5838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333544  Sterimol/B1: 2.34259  Sterimol/B2: 3.41658  Sterimol/B3: 3.57662
  Sterimol/B4: 4.60623  Sterimol/L: 10.5086 
 
 Surface and Volume Properties
  Accessible surface: 319.028  Positive charged surface: 169.385  Negative charged surface: 149.643  Volume: 141
  Hydrophobic surface: 112.047  Hydrophilic surface: 206.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03098854
PUBCHEM-ZINC04202505