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PUBCHEM-ZINC06487439

 MMsINC code: MMs03762274
Type: Neutral
Formula: C13H14FN7O
SMILES:   Fc1ccc(cc1)C(O)(C(n1nnnc1)C)Cn1ncnc1
InChI:   InChI=1/C13H14FN7O/c1-10(21-9-16-18-19-21)13(22,6-20-8-15-7-17-20)11-2-4-12(14)5-3-11/h2-5,7-10,22H,6H2,1H3/t10-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.301 g/mol  logS: -1.70387  SlogP: 1.2261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19729  Sterimol/B1: 2.2412  Sterimol/B2: 3.09149  Sterimol/B3: 4.22984
  Sterimol/B4: 6.09354  Sterimol/L: 13.3887 
 
 Surface and Volume Properties
  Accessible surface: 453.773  Positive charged surface: 270.273  Negative charged surface: 163.328  Volume: 261.875
  Hydrophobic surface: 339.565  Hydrophilic surface: 114.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.