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PUBCHEM-ZINC02786460

 MMsINC code: MMs02926113
Type: Neutral
Formula: C14H9BrF3N3
SMILES:   Brc1c2n(nc1C)C(=CC(=N2)c1ccc(F)cc1)C(F)F
InChI:   InChI=1/C14H9BrF3N3/c1-7-12(15)14-19-10(8-2-4-9(16)5-3-8)6-11(13(17)18)21(14)20-7/h2-6,13H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.145 g/mol  logS: -5.19681  SlogP: 4.75342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104338  Sterimol/B1: 2.51155  Sterimol/B2: 2.6054  Sterimol/B3: 4.35343
  Sterimol/B4: 6.68664  Sterimol/L: 14.9637 
 
 Surface and Volume Properties
  Accessible surface: 503.503  Positive charged surface: 184.045  Negative charged surface: 319.458  Volume: 265
  Hydrophobic surface: 408.21  Hydrophilic surface: 95.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.