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CHEMDIV-ZINC00707202

 MMsINC code: MMs00857384
Type: Neutral
Formula: C17H9BrF3N5O2
SMILES:   Brc1c2n(nc1C(=O)Nc1cccnc1)C(=CC(=N2)c1occc1)C(F)(F)F
InChI:   InChI=1/C17H9BrF3N5O2/c18-13-14(16(27)23-9-3-1-5-22-8-9)25-26-12(17(19,20)21)7-10(24-15(13)26)11-4-2-6-28-11/h1-8H,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.19 g/mol  logS: -5.75966  SlogP: 4.8434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102898  Sterimol/B1: 2.34989  Sterimol/B2: 3.32065  Sterimol/B3: 3.96802
  Sterimol/B4: 6.71816  Sterimol/L: 19.5309 
 
 Surface and Volume Properties
  Accessible surface: 617.841  Positive charged surface: 264.494  Negative charged surface: 353.347  Volume: 327
  Hydrophobic surface: 432.281  Hydrophilic surface: 185.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.