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IBS-ZINC02301490

 MMsINC code: MMs01827597
Type: Neutral
Formula: C24H18BrFN4O2
SMILES:   Brc1ccccc1C(=O)N\N=C\c1c2c(n(c1)CC(=O)Nc1ccc(F)cc1)cccc2
InChI:   InChI=1/C24H18BrFN4O2/c25-21-7-3-1-6-20(21)24(32)29-27-13-16-14-30(22-8-4-2-5-19(16)22)15-23(31)28-18-11-9-17(26)10-12-18/h1-14H,15H2,(H,28,31)(H,29,32)/b27-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.336 g/mol  logS: -7.10386  SlogP: 5.2119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529336  Sterimol/B1: 2.55149  Sterimol/B2: 3.37354  Sterimol/B3: 5.23874
  Sterimol/B4: 8.23332  Sterimol/L: 22.0293 
 
 Surface and Volume Properties
  Accessible surface: 740.801  Positive charged surface: 362.729  Negative charged surface: 372.228  Volume: 414
  Hydrophobic surface: 638.553  Hydrophilic surface: 102.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.