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PUBCHEM-ZINC03707243

 MMsINC code: MMs03052066
Type: Neutral
Formula: C18H13BrF3N3
SMILES:   Brc1cc(ccc1)-c1nn(c2NCCc12)-c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C18H13BrF3N3/c19-13-3-1-2-11(10-13)16-15-8-9-23-17(15)25(24-16)14-6-4-12(5-7-14)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)=169.377 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: 0.0418795  Sterimol/B1: 2.12425  Sterimol/B2: 2.42981  Sterimol/B3: 4.29781
  Sterimol/B4: 8.49345  Sterimol/L: 17.2281 
 
 Surface and Volume Properties
  Accessible surface: 591.568  Positive charged surface: 247.342  Negative charged surface: 344.226  Volume: 319
  Hydrophobic surface: 437.94  Hydrophilic surface: 153.628
 
 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.