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MAYBRIDGE-ZINC01036923

 MMsINC code: MMs02151953
Type: Neutral
Formula: C15H14BrF2N5O
SMILES:   Brc1cnc(nc1)N1CCN(CC1)C(=O)Nc1ccc(F)cc1F
InChI:   InChI=1/C15H14BrF2N5O/c16-10-8-19-14(20-9-10)22-3-5-23(6-4-22)15(24)21-13-2-1-11(17)7-12(13)18/h1-2,7-9H,3-6H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.211 g/mol  logS: -4.37774  SlogP: 2.8714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487383  Sterimol/B1: 2.69436  Sterimol/B2: 3.15926  Sterimol/B3: 4.68189
  Sterimol/B4: 5.2827  Sterimol/L: 19.1465 
 
 Surface and Volume Properties
  Accessible surface: 571.912  Positive charged surface: 333.609  Negative charged surface: 238.303  Volume: 305.875
  Hydrophobic surface: 509.406  Hydrophilic surface: 62.506
 
 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.