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PUBCHEM-ZINC05836897

 MMsINC code: MMs03408495
Type: Ionized
Formula: C8H8N5O3-
SMILES:   OCC(NC1=NC=NC2=NC=NC12)C(=O)[O-]
InChI:   InChI=1/C8H9N5O3/c14-1-4(8(15)16)13-7-5-6(10-2-9-5)11-3-12-7/h2-5,14H,1H2,(H,15,16)(H,9,10,11,12,13)/p-1/t4-,5+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.184 g/mol  logS: -1.44811  SlogP: -3.0638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124088  Sterimol/B1: 2.4528  Sterimol/B2: 3.50839  Sterimol/B3: 3.92597
  Sterimol/B4: 6.55817  Sterimol/L: 10.772 
 
 Surface and Volume Properties
  Accessible surface: 391.067  Positive charged surface: 244.514  Negative charged surface: 146.553  Volume: 181.75
  Hydrophobic surface: 130.06  Hydrophilic surface: 261.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  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:


MMs03408494
PUBCHEM-ZINC05836897