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IBS-ZINC02200497

 MMsINC code: MMs01800361
Type: Neutral
Formula: C20H17ClN4O2
SMILES:   Clc1cc(ccc1)C(=O)Nc1nn(c2nc3c(cc(OC)cc3)cc12)CC
InChI:   InChI=1/C20H17ClN4O2/c1-3-25-19-16(11-13-10-15(27-2)7-8-17(13)22-19)18(24-25)23-20(26)12-5-4-6-14(21)9-12/h4-11H,3H2,1-2H3,(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.835 g/mol  logS: -6.78034  SlogP: 4.7851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128133  Sterimol/B1: 2.04469  Sterimol/B2: 2.5472  Sterimol/B3: 3.43281
  Sterimol/B4: 11.2551  Sterimol/L: 18.1038 
 
 Surface and Volume Properties
  Accessible surface: 638.362  Positive charged surface: 366.51  Negative charged surface: 262.015  Volume: 345.375
  Hydrophobic surface: 536.677  Hydrophilic surface: 101.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.