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IBS-ZINC06757806

 MMsINC code: MMs01968582
Type: Neutral
Formula: C16H13F3N4O
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)NC(C)c1n2c(nn1)C=CC=C2
InChI:   InChI=1/C16H13F3N4O/c1-10(14-22-21-13-7-2-3-8-23(13)14)20-15(24)11-5-4-6-12(9-11)16(17,18)19/h2-10H,1H3,(H,20,24)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.301 g/mol  logS: -3.73961  SlogP: 3.6924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833639  Sterimol/B1: 2.19406  Sterimol/B2: 2.41613  Sterimol/B3: 5.8009
  Sterimol/B4: 5.90288  Sterimol/L: 16.9421 
 
 Surface and Volume Properties
  Accessible surface: 547.064  Positive charged surface: 230.417  Negative charged surface: 316.647  Volume: 284
  Hydrophobic surface: 347.128  Hydrophilic surface: 199.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.