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PUBCHEM-ZINC03941848

 MMsINC code: MMs03084916
Type: Neutral
Formula: C17H10Br2FN5
SMILES:   Brc1cc(Br)cc(F)c1Nc1nc(ncc1)Nc1ccc(cc1)C#N
InChI:   InChI=1/C17H10Br2FN5/c18-11-7-13(19)16(14(20)8-11)24-15-5-6-22-17(25-15)23-12-3-1-10(9-21)2-4-12/h1-8H,(H2,22,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.108 g/mol  logS: -7.26807  SlogP: 5.49958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430443  Sterimol/B1: 2.80388  Sterimol/B2: 3.6296  Sterimol/B3: 4.46891
  Sterimol/B4: 5.4287  Sterimol/L: 19.8973 
 
 Surface and Volume Properties
  Accessible surface: 615.462  Positive charged surface: 254.68  Negative charged surface: 360.782  Volume: 334.875
  Hydrophobic surface: 465.9  Hydrophilic surface: 149.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.