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IBS-ZINC02280227

 MMsINC code: MMs01822762
Type: Neutral
Formula: C21H13BrF2N2
SMILES:   Brc1cc(ccc1F)-c1[nH]c(c(n1)-c1ccccc1)-c1ccc(F)cc1
InChI:   InChI=1/C21H13BrF2N2/c22-17-12-15(8-11-18(17)24)21-25-19(13-4-2-1-3-5-13)20(26-21)14-6-9-16(23)10-7-14/h1-12H,(H,25,26)

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Potential Energy
Epot(MMFF94)=75.1317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.249 g/mol  logS: -9.14547  SlogP: 6.4514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364649  Sterimol/B1: 2.66388  Sterimol/B2: 2.90691  Sterimol/B3: 3.49561
  Sterimol/B4: 9.16652  Sterimol/L: 15.2049 
 
 Surface and Volume Properties
  Accessible surface: 603.418  Positive charged surface: 262.356  Negative charged surface: 341.062  Volume: 336.25
  Hydrophobic surface: 585.02  Hydrophilic surface: 18.398
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01822763
IBS-ZINC02280227