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IBS-ZINC05100888

 MMsINC code: MMs01922787
Type: Neutral
Formula: C22H21ClN6O
SMILES:   Clc1ccc(cc1)\C=N\n1c2nc3c(nc2c(C(=O)NC(CC)C)c1N)cccc3
InChI:   InChI=1/C22H21ClN6O/c1-3-13(2)26-22(30)18-19-21(28-17-7-5-4-6-16(17)27-19)29(20(18)24)25-12-14-8-10-15(23)11-9-14/h4-13H,3,24H2,1-2H3,(H,26,30)/b25-12+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.904 g/mol  logS: -6.3223  SlogP: 4.2306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745066  Sterimol/B1: 2.60865  Sterimol/B2: 5.06567  Sterimol/B3: 5.35466
  Sterimol/B4: 8.69402  Sterimol/L: 18.5533 
 
 Surface and Volume Properties
  Accessible surface: 714.055  Positive charged surface: 395.32  Negative charged surface: 318.735  Volume: 391.75
  Hydrophobic surface: 545.361  Hydrophilic surface: 168.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.