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MICROSOURCE-ZINC00004009

 MMsINC code: MMs02187708
Type: Neutral
Formula: C13H12F2N6O
SMILES:   Fc1cc(F)ccc1C(O)(Cn1ncnc1)Cn1ncnc1
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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.276 g/mol  logS: -2.31956  SlogP: 1.5801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233384  Sterimol/B1: 2.37962  Sterimol/B2: 2.92129  Sterimol/B3: 5.47838
  Sterimol/B4: 6.76808  Sterimol/L: 13.1061 
 
 Surface and Volume Properties
  Accessible surface: 478.361  Positive charged surface: 316.542  Negative charged surface: 161.819  Volume: 259.375
  Hydrophobic surface: 332.999  Hydrophilic surface: 145.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.