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IBS-ZINC02327857

 MMsINC code: MMs01833541
Type: Neutral
Formula: C21H16BrN5O
SMILES:   Brc1cc(-c2c3c(nc(N)c2C#N)n(nc3C)-c2ccc(cc2)C)c(O)cc1
InChI:   InChI=1/C21H16BrN5O/c1-11-3-6-14(7-4-11)27-21-18(12(2)26-27)19(16(10-23)20(24)25-21)15-9-13(22)5-8-17(15)28/h3-9,28H,1-2H3,(H2,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.297 g/mol  logS: -7.68959  SlogP: 4.62632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633429  Sterimol/B1: 4.05851  Sterimol/B2: 4.7691  Sterimol/B3: 4.99053
  Sterimol/B4: 6.07697  Sterimol/L: 17.3583 
 
 Surface and Volume Properties
  Accessible surface: 646.058  Positive charged surface: 318.505  Negative charged surface: 324.84  Volume: 366.625
  Hydrophobic surface: 470.557  Hydrophilic surface: 175.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.