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PUBCHEM-ZINC05939830

 MMsINC code: MMs03453656
Type: Neutral
Formula: C14H18N4O6
SMILES:   Oc1nc(nc2c1cccc2)N\N=C\C(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C14H18N4O6/c19-6-10(21)12(23)11(22)9(20)5-15-18-14-16-8-4-2-1-3-7(8)13(24)17-14/h1-5,9-12,19-23H,6H2,(H2,16,17,18,24)/b15-5+/t9-,10+,11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.32 g/mol  logS: -1.5269  SlogP: -1.831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252868  Sterimol/B1: 2.77163  Sterimol/B2: 3.92349  Sterimol/B3: 4.0885
  Sterimol/B4: 4.5992  Sterimol/L: 19.506 
 
 Surface and Volume Properties
  Accessible surface: 580.943  Positive charged surface: 381.953  Negative charged surface: 193.454  Volume: 295
  Hydrophobic surface: 260.756  Hydrophilic surface: 320.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.