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PHARMEK-ZINC01237267

 MMsINC code: MMs02618644
Type: Neutral
Formula: C21H11F6N5O2
SMILES:   FC(F)(F)C1(N=C(NC=2N(c3ccccc3)C(=O)NC(=O)C1=2)c1ccc(cc1)C#N)
C(F)(F)F
InChI:   InChI=1/C21H11F6N5O2/c22-20(23,24)19(21(25,26)27)14-16(29-15(31-19)12-8-6-11(10-28)7-9-12)32(18(34)30-17(14)33)13-4-2-1-3-5-13/h1-9H,(H,29,31)(H,30,33,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.34 g/mol  logS: -7.19626  SlogP: 4.57928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120126  Sterimol/B1: 2.52759  Sterimol/B2: 3.79823  Sterimol/B3: 3.87529
  Sterimol/B4: 10.7709  Sterimol/L: 15.5481 
 
 Surface and Volume Properties
  Accessible surface: 624.484  Positive charged surface: 252.56  Negative charged surface: 371.923  Volume: 363.875
  Hydrophobic surface: 292.741  Hydrophilic surface: 331.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.