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CHEMBLOCK-ZINC01432825

MMsINC code: MMs00524671

Type: Neutral
Formula: C16H12F3N3O
SMILES:   FC(F)(F)c1[nH]c2c(n1)c(NC(=O)c1ccc(cc1)C)ccc2
InChI:   InChI=1/C16H12F3N3O/c1-9-5-7-10(8-6-9)14(23)20-11-3-2-4-12-13(11)22-15(21-12)16(17,18)19/h2-8H,1H3,(H,20,23)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.6673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.286 g/mol  logS: -5.13686  SlogP: 4.45392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206218  Sterimol/B1: 2.58796  Sterimol/B2: 2.87487  Sterimol/B3: 4.27721
  Sterimol/B4: 6.44753  Sterimol/L: 15.3371 
 
 Surface and Volume Properties
  Accessible surface: 534.651  Positive charged surface: 248.513  Negative charged surface: 286.138  Volume: 270.625
  Hydrophobic surface: 349.763  Hydrophilic surface: 184.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.