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CHEMBRIDGE-ZINC00352684

 MMsINC code: MMs00609152
Type: Neutral
Formula: C11H8BrF3N2
SMILES:   BrC(Cn1c2c(nc1C(F)(F)F)cccc2)=C
InChI:   InChI=1/C11H8BrF3N2/c1-7(12)6-17-9-5-3-2-4-8(9)16-10(17)11(13,14)15/h2-5H,1,6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.097 g/mol  logS: -4.24227  SlogP: 4.6505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971394  Sterimol/B1: 2.361  Sterimol/B2: 3.87161  Sterimol/B3: 4.04397
  Sterimol/B4: 6.15409  Sterimol/L: 11.3584 
 
 Surface and Volume Properties
  Accessible surface: 411.327  Positive charged surface: 144.826  Negative charged surface: 266.501  Volume: 220
  Hydrophobic surface: 266.145  Hydrophilic surface: 145.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00609153
CHEMBRIDGE-ZINC00352684