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IBS-ZINC02282418

 MMsINC code: MMs01823207
Type: Neutral
Formula: C20H13Br2N3O
SMILES:   Brc1cc(Br)cc(\C=N/c2ccc(cc2)-c2nc3n(c2)C=CC=C3)c1O
InChI:   InChI=1/C20H13Br2N3O/c21-15-9-14(20(26)17(22)10-15)11-23-16-6-4-13(5-7-16)18-12-25-8-2-1-3-19(25)24-18/h1-12,26H/b23-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.152 g/mol  logS: -6.75447  SlogP: 6.0288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705284  Sterimol/B1: 4.07161  Sterimol/B2: 4.1896  Sterimol/B3: 5.13123
  Sterimol/B4: 5.52525  Sterimol/L: 16.8782 
 
 Surface and Volume Properties
  Accessible surface: 606.255  Positive charged surface: 264.252  Negative charged surface: 342.003  Volume: 357.5
  Hydrophobic surface: 512.136  Hydrophilic surface: 94.119
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.