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CHEMBRIDGE-ZINC04841695

 MMsINC code: MMs00798934
Type: Neutral
Formula: C14H9BrFN3O
SMILES:   Brc1ccc(nc1C)NC(=O)c1ccc(cc1F)C#N
InChI:   InChI=1/C14H9BrFN3O/c1-8-11(15)4-5-13(18-8)19-14(20)10-3-2-9(7-17)6-12(10)16/h2-6H,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=62.5611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.148 g/mol  logS: -4.45768  SlogP: 3.4156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00425603  Sterimol/B1: 2.19836  Sterimol/B2: 2.32566  Sterimol/B3: 2.51275
  Sterimol/B4: 6.28774  Sterimol/L: 17.6404 
 
 Surface and Volume Properties
  Accessible surface: 506.258  Positive charged surface: 224.131  Negative charged surface: 282.127  Volume: 261.375
  Hydrophobic surface: 378.525  Hydrophilic surface: 127.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.