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CHEMBLOCK-ZINC01423639

 MMsINC code: MMs00519794
Type: Neutral
Formula: C15H12BrFN4O3
SMILES:   Brc1nc2N(C)C(=O)N(C)C(=O)c2n1CC(=O)c1ccc(F)cc1
InChI:   InChI=1/C15H12BrFN4O3/c1-19-12-11(13(23)20(2)15(19)24)21(14(16)18-12)7-10(22)8-3-5-9(17)6-4-8/h3-6H,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.188 g/mol  logS: -4.77469  SlogP: 2.5758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762859  Sterimol/B1: 3.4249  Sterimol/B2: 3.93869  Sterimol/B3: 4.77344
  Sterimol/B4: 6.40589  Sterimol/L: 15.9707 
 
 Surface and Volume Properties
  Accessible surface: 555.602  Positive charged surface: 297.11  Negative charged surface: 258.492  Volume: 298
  Hydrophobic surface: 442.405  Hydrophilic surface: 113.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.