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CHEMBLOCK-ZINC00033674

 MMsINC code: MMs00486375
Type: Neutral
Formula: C13H11F3N4O2
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)NC(=O)Nc1n[nH]c(c1)C
InChI:   InChI=1/C13H11F3N4O2/c1-7-5-10(20-19-7)17-12(22)18-11(21)8-3-2-4-9(6-8)13(14,15)16/h2-6H,1H3,(H3,17,18,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.251 g/mol  logS: -3.70064  SlogP: 3.01032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00629582  Sterimol/B1: 2.46313  Sterimol/B2: 2.63351  Sterimol/B3: 2.6428
  Sterimol/B4: 5.74611  Sterimol/L: 17.3467 
 
 Surface and Volume Properties
  Accessible surface: 514.035  Positive charged surface: 240.175  Negative charged surface: 273.86  Volume: 254.5
  Hydrophobic surface: 238.876  Hydrophilic surface: 275.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.