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PUBCHEM-ZINC06536814

 MMsINC code: MMs03787586
Type: Neutral
Formula: C14H14N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(c2nc1)-c1occc1
InChI:   InChI=1/C14H14N4O5/c19-4-8-11(20)12(21)14(23-8)18-6-17-10-9(7-2-1-3-22-7)15-5-16-13(10)18/h1-3,5-6,8,11-12,14,19-21H,4H2/t8-,11-,12-,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.289 g/mol  logS: -2.89317  SlogP: -0.2067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403665  Sterimol/B1: 2.54152  Sterimol/B2: 3.60114  Sterimol/B3: 3.82893
  Sterimol/B4: 5.95665  Sterimol/L: 15.9965 
 
 Surface and Volume Properties
  Accessible surface: 539.029  Positive charged surface: 377.418  Negative charged surface: 161.61  Volume: 271
  Hydrophobic surface: 306.489  Hydrophilic surface: 232.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03787587
PUBCHEM-ZINC06536814