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IBS-ZINC05321709

 MMsINC code: MMs01938354
Type: Neutral
Formula: C22H19N5O3
SMILES:   o1cccc1C1CC(=O)c2c(nc(nc2)Nc2nc(c3cc(OC)ccc3n2)C)C1
InChI:   InChI=1/C22H19N5O3/c1-12-15-10-14(29-2)5-6-17(15)25-22(24-12)27-21-23-11-16-18(26-21)8-13(9-19(16)28)20-4-3-7-30-20/h3-7,10-11,13H,8-9H2,1-2H3,(H,23,24,25,26,27)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.426 g/mol  logS: -6.20397  SlogP: 3.98609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149688  Sterimol/B1: 2.344  Sterimol/B2: 3.07008  Sterimol/B3: 3.65612
  Sterimol/B4: 8.48287  Sterimol/L: 21.4188 
 
 Surface and Volume Properties
  Accessible surface: 669.084  Positive charged surface: 442.638  Negative charged surface: 221.136  Volume: 368.125
  Hydrophobic surface: 527.956  Hydrophilic surface: 141.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.