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IBS-ZINC02573340

 MMsINC code: MMs01869497
Type: Neutral
Formula: C16H13BrFN3O3
SMILES:   Brc1cc(\C=N\NC(=O)CNC(=O)c2ccc(F)cc2)c(O)cc1
InChI:   InChI=1/C16H13BrFN3O3/c17-12-3-6-14(22)11(7-12)8-20-21-15(23)9-19-16(24)10-1-4-13(18)5-2-10/h1-8,22H,9H2,(H,19,24)(H,21,23)/b20-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.2 g/mol  logS: -4.73414  SlogP: 2.1739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00236289  Sterimol/B1: 2.36278  Sterimol/B2: 2.38701  Sterimol/B3: 3.29665
  Sterimol/B4: 5.31143  Sterimol/L: 20.736 
 
 Surface and Volume Properties
  Accessible surface: 604.405  Positive charged surface: 295.892  Negative charged surface: 308.513  Volume: 313.25
  Hydrophobic surface: 447.267  Hydrophilic surface: 157.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.