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COMGENEX-ZINC06774375

 MMsINC code: MMs01206404
Type: Neutral
Formula: C20H13BrFN3
SMILES:   Brc1cc(ccc1)-c1nc(Nc2ccccc2F)c2c(n1)cccc2
InChI:   InChI=1/C20H13BrFN3/c21-14-7-5-6-13(12-14)19-23-17-10-3-1-8-15(17)20(25-19)24-18-11-4-2-9-16(18)22/h1-12H,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.247 g/mol  logS: -8.13703  SlogP: 5.942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017759  Sterimol/B1: 2.65223  Sterimol/B2: 2.71689  Sterimol/B3: 6.528
  Sterimol/B4: 7.39659  Sterimol/L: 14.6301 
 
 Surface and Volume Properties
  Accessible surface: 572  Positive charged surface: 243.122  Negative charged surface: 317.807  Volume: 327.375
  Hydrophobic surface: 533.356  Hydrophilic surface: 38.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.