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CHEMBLOCK-ZINC01238561

 MMsINC code: MMs00517903
Type: Neutral
Formula: C17H12F4N4O
SMILES:   Fc1ccccc1-n1ncc(C(=O)Nc2cc(ccc2)C(F)(F)F)c1N
InChI:   InChI=1/C17H12F4N4O/c18-13-6-1-2-7-14(13)25-15(22)12(9-23-25)16(26)24-11-5-3-4-10(8-11)17(19,20)21/h1-9H,22H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.302 g/mol  logS: -4.89245  SlogP: 4.1762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178787  Sterimol/B1: 2.67979  Sterimol/B2: 3.36303  Sterimol/B3: 3.43091
  Sterimol/B4: 5.16402  Sterimol/L: 18.7149 
 
 Surface and Volume Properties
  Accessible surface: 563.548  Positive charged surface: 255.169  Negative charged surface: 308.379  Volume: 296.25
  Hydrophobic surface: 372.874  Hydrophilic surface: 190.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.