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PUBCHEM-ZINC04202502

 MMsINC code: MMs03098851
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6402 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: 0.333678  Sterimol/B1: 2.32269  Sterimol/B2: 2.57456  Sterimol/B3: 4.41957
  Sterimol/B4: 4.62552  Sterimol/L: 10.5087 
 
 Surface and Volume Properties
  Accessible surface: 321.5  Positive charged surface: 172.246  Negative charged surface: 149.254  Volume: 141
  Hydrophobic surface: 114.02  Hydrophilic surface: 207.48
 
 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:


MMs03098850
PUBCHEM-ZINC04202502