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CHEMDIV-ZINC06810170

 MMsINC code: MMs01037849
Type: Neutral
Formula: C20H15ClN6O
SMILES:   Clc1ccc(-n2ncc3-c4nc(nn4C=Nc23)COc2ccccc2C)cc1
InChI:   InChI=1/C20H15ClN6O/c1-13-4-2-3-5-17(13)28-11-18-24-20-16-10-23-27(15-8-6-14(21)7-9-15)19(16)22-12-26(20)25-18/h2-10,12H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.834 g/mol  logS: -6.1298  SlogP: 4.45952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427076  Sterimol/B1: 2.24923  Sterimol/B2: 2.60048  Sterimol/B3: 5.67919
  Sterimol/B4: 5.75059  Sterimol/L: 21.9998 
 
 Surface and Volume Properties
  Accessible surface: 660.419  Positive charged surface: 357.278  Negative charged surface: 303.141  Volume: 350
  Hydrophobic surface: 560.881  Hydrophilic surface: 99.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.