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MAYBRIDGE-ZINC00116845

 MMsINC code: MMs02134433
Type: Neutral
Formula: C12H12BrFN4O
SMILES:   Brc1cnn(C)c1NC(=O)Nc1cc(F)ccc1C
InChI:   InChI=1/C12H12BrFN4O/c1-7-3-4-8(14)5-10(7)16-12(19)17-11-9(13)6-15-18(11)2/h3-6H,1-2H3,(H2,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.157 g/mol  logS: -3.4392  SlogP: 3.63332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438646  Sterimol/B1: 2.74267  Sterimol/B2: 3.1725  Sterimol/B3: 3.32512
  Sterimol/B4: 7.05791  Sterimol/L: 13.9548 
 
 Surface and Volume Properties
  Accessible surface: 499.807  Positive charged surface: 264.029  Negative charged surface: 235.778  Volume: 254.125
  Hydrophobic surface: 437.08  Hydrophilic surface: 62.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.