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PUBCHEM-ZINC06585245

 MMsINC code: MMs03809697
Type: Neutral
Formula: C8H12N4O4
SMILES:   O1C(n2nc(nc2)C(=O)N)C(O)CC1CO
InChI:   InChI=1/C8H12N4O4/c9-6(15)7-10-3-12(11-7)8-5(14)1-4(2-13)16-8/h3-5,8,13-14H,1-2H2,(H2,9,15)/t4-,5-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.208 g/mol  logS: 0.06977  SlogP: -1.8868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622366  Sterimol/B1: 2.44083  Sterimol/B2: 3.0157  Sterimol/B3: 3.39957
  Sterimol/B4: 5.30148  Sterimol/L: 13.6269 
 
 Surface and Volume Properties
  Accessible surface: 429.069  Positive charged surface: 320.191  Negative charged surface: 108.878  Volume: 191.875
  Hydrophobic surface: 178.551  Hydrophilic surface: 250.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules: no related molecules available.