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PUBCHEM-ZINC03706521

 MMsINC code: MMs03051796
Type: Neutral
Formula: C18H13BrF3N3
SMILES:   Brc1cc(-n2nc(c3CCNc23)-c2ccc(cc2)C(F)(F)F)ccc1
InChI:   InChI=1/C18H13BrF3N3/c19-13-2-1-3-14(10-13)25-17-15(8-9-23-17)16(24-25)11-4-6-12(7-5-11)18(20,21)22/h1-7,10,23H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.221 g/mol  logS: -6.3725  SlogP: 5.60007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436668  Sterimol/B1: 2.097  Sterimol/B2: 2.41706  Sterimol/B3: 4.37781
  Sterimol/B4: 8.3942  Sterimol/L: 17.2406 
 
 Surface and Volume Properties
  Accessible surface: 594.146  Positive charged surface: 253.169  Negative charged surface: 340.978  Volume: 318.75
  Hydrophobic surface: 437.912  Hydrophilic surface: 156.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.