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PUBCHEM-ZINC06494261

 MMsINC code: MMs03767137
Type: Neutral
Formula: C14H15FN6O
SMILES:   Fc1ccccc1C(O)(C(n1nncc1)C)Cn1ncnc1
InChI:   InChI=1/C14H15FN6O/c1-11(21-7-6-17-19-21)14(22,8-20-10-16-9-18-20)12-4-2-3-5-13(12)15/h2-7,9-11,22H,8H2,1H3/t11-,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.313 g/mol  logS: -1.70959  SlogP: 1.8311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262372  Sterimol/B1: 2.87508  Sterimol/B2: 3.2727  Sterimol/B3: 4.1945
  Sterimol/B4: 8.02942  Sterimol/L: 12.4055 
 
 Surface and Volume Properties
  Accessible surface: 481.659  Positive charged surface: 318.454  Negative charged surface: 163.205  Volume: 273.75
  Hydrophobic surface: 343.011  Hydrophilic surface: 138.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.