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CHEMDIV-ZINC04960750

 MMsINC code: MMs00974139
Type: Neutral
Formula: C21H16BrFN2O
SMILES:   Brc1cc(F)c(NC2N(Cc3ccccc3)C(=O)c3c2cccc3)cc1
InChI:   InChI=1/C21H16BrFN2O/c22-15-10-11-19(18(23)12-15)24-20-16-8-4-5-9-17(16)21(26)25(20)13-14-6-2-1-3-7-14/h1-12,20,24H,13H2/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.274 g/mol  logS: -6.17222  SlogP: 5.7168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18887  Sterimol/B1: 2.7473  Sterimol/B2: 3.20314  Sterimol/B3: 5.21159
  Sterimol/B4: 9.4044  Sterimol/L: 14.7828 
 
 Surface and Volume Properties
  Accessible surface: 578.718  Positive charged surface: 262.106  Negative charged surface: 316.612  Volume: 347
  Hydrophobic surface: 527.054  Hydrophilic surface: 51.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.