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PUBCHEM-ZINC00016571

 MMsINC code: MMs02626658
Type: Neutral
Formula: C13H14FN7O
SMILES:   Fc1ccccc1C(O)(C(n1ncnn1)C)Cn1ncnc1
InChI:   InChI=1/C13H14FN7O/c1-10(21-18-8-16-19-21)13(22,6-20-9-15-7-17-20)11-4-2-3-5-12(11)14/h2-5,7-10,22H,6H2,1H3/t10-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.851 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: 0.253137  Sterimol/B1: 2.1354  Sterimol/B2: 4.49852  Sterimol/B3: 5.6643
  Sterimol/B4: 5.73446  Sterimol/L: 12.9248 
 
 Surface and Volume Properties
  Accessible surface: 476.777  Positive charged surface: 313.508  Negative charged surface: 163.269  Volume: 262.625
  Hydrophobic surface: 294.518  Hydrophilic surface: 182.259
 
 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.