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PUBCHEM-ZINC01372669

 MMsINC code: MMs02800244
Type: Neutral
Formula: C16H13F3N6O
SMILES:   FC(F)(F)c1ccccc1NC(=O)Cn1nc(nn1)-c1ccc(N)cc1
InChI:   InChI=1/C16H13F3N6O/c17-16(18,19)12-3-1-2-4-13(12)21-14(26)9-25-23-15(22-24-25)10-5-7-11(20)8-6-10/h1-8H,9,20H2,(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.315 g/mol  logS: -4.68899  SlogP: 3.1577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755298  Sterimol/B1: 2.7064  Sterimol/B2: 3.74871  Sterimol/B3: 4.74117
  Sterimol/B4: 6.15636  Sterimol/L: 17.8069 
 
 Surface and Volume Properties
  Accessible surface: 587.597  Positive charged surface: 280.301  Negative charged surface: 307.296  Volume: 299.125
  Hydrophobic surface: 341.726  Hydrophilic surface: 245.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.