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ASINEX-ZINC00756431

 MMsINC code: MMs00157345
Type: Neutral
Formula: C18H12BrN3O
SMILES:   Brc1ccc(cc1)-c1nc(cc(Oc2ccc(cc2)C#N)n1)C
InChI:   InChI=1/C18H12BrN3O/c1-12-10-17(23-16-8-2-13(11-20)3-9-16)22-18(21-12)14-4-6-15(19)7-5-14/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.218 g/mol  logS: -6.82208  SlogP: 4.8785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721401  Sterimol/B1: 2.43411  Sterimol/B2: 3.50121  Sterimol/B3: 3.65641
  Sterimol/B4: 11.2391  Sterimol/L: 14.2083 
 
 Surface and Volume Properties
  Accessible surface: 582.332  Positive charged surface: 268.153  Negative charged surface: 308.464  Volume: 310
  Hydrophobic surface: 483.294  Hydrophilic surface: 99.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.