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PUBCHEM-ZINC00016563

 MMsINC code: MMs02626650
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)=66.0782 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: 0.23752  Sterimol/B1: 2.10927  Sterimol/B2: 3.23502  Sterimol/B3: 4.22441
  Sterimol/B4: 7.60954  Sterimol/L: 12.9519 
 
 Surface and Volume Properties
  Accessible surface: 481.474  Positive charged surface: 307.479  Negative charged surface: 173.995  Volume: 272.125
  Hydrophobic surface: 335.103  Hydrophilic surface: 146.371
 
 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.