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CHEMDIV-ZINC06768817

 MMsINC code: MMs01018219
Type: Neutral
Formula: C15H11BrFN3O
SMILES:   Brc1cc(F)c(NC(=O)n2ncc3c2cccc3C)cc1
InChI:   InChI=1/C15H11BrFN3O/c1-9-3-2-4-14-11(9)8-18-20(14)15(21)19-13-6-5-10(16)7-12(13)17/h2-8H,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.175 g/mol  logS: -5.47329  SlogP: 4.32652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143167  Sterimol/B1: 2.62167  Sterimol/B2: 2.65453  Sterimol/B3: 3.34573
  Sterimol/B4: 5.63653  Sterimol/L: 17.2389 
 
 Surface and Volume Properties
  Accessible surface: 524.81  Positive charged surface: 240.424  Negative charged surface: 279.374  Volume: 273.75
  Hydrophobic surface: 474.193  Hydrophilic surface: 50.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.