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PUBCHEM-ZINC06525177

MMsINC code: MMs03783175

Type: Neutral
Formula: C13H13F2N6O+
SMILES:   Fc1cc(F)ccc1C(O)(Cn1ncnc1)Cn1nc[nH+]c1
InChI:   InChI=1/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.8645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.284 g/mol  logS: -2.29517  SlogP: 0.9992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233082  Sterimol/B1: 2.43585  Sterimol/B2: 2.733  Sterimol/B3: 5.22133
  Sterimol/B4: 6.92302  Sterimol/L: 12.9033 
 
 Surface and Volume Properties
  Accessible surface: 487.346  Positive charged surface: 338.529  Negative charged surface: 148.817  Volume: 260.125
  Hydrophobic surface: 312.292  Hydrophilic surface: 175.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.