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CHEMBLOCK-ZINC02196589

 MMsINC code: MMs00530464
Type: Neutral
Formula: C14H11F3N4O
SMILES:   FC(F)(F)c1nc2n(n1)C(=O)C(Cc1ccccc1)=C(N2)C
InChI:   InChI=1/C14H11F3N4O/c1-8-10(7-9-5-3-2-4-6-9)11(22)21-13(18-8)19-12(20-21)14(15,16)17/h2-6H,7H2,1H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.263 g/mol  logS: -4.1178  SlogP: 3.19077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104394  Sterimol/B1: 2.41245  Sterimol/B2: 3.22794  Sterimol/B3: 4.02221
  Sterimol/B4: 7.71133  Sterimol/L: 13.9825 
 
 Surface and Volume Properties
  Accessible surface: 483.607  Positive charged surface: 212.304  Negative charged surface: 271.303  Volume: 253
  Hydrophobic surface: 259.909  Hydrophilic surface: 223.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.