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IBS-ZINC02283008

 MMsINC code: MMs01823305
Type: Neutral
Formula: C20H14BrN3O
SMILES:   Brc1cc(\C=N\c2ccc(cc2)-c2nc3n(c2)C=CC=C3)c(O)cc1
InChI:   InChI=1/C20H14BrN3O/c21-16-6-9-19(25)15(11-16)12-22-17-7-4-14(5-8-17)18-13-24-10-2-1-3-20(24)23-18/h1-13,25H/b22-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.256 g/mol  logS: -5.66408  SlogP: 5.2663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115634  Sterimol/B1: 3.11909  Sterimol/B2: 3.14122  Sterimol/B3: 3.42838
  Sterimol/B4: 5.26814  Sterimol/L: 20.1623 
 
 Surface and Volume Properties
  Accessible surface: 623.976  Positive charged surface: 292.858  Negative charged surface: 331.118  Volume: 335
  Hydrophobic surface: 545.133  Hydrophilic surface: 78.843
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.