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IBS-ZINC02200863

 MMsINC code: MMs01800506
Type: Neutral
Formula: C21H16ClN5O2
SMILES:   Clc1ccc(-n2nc(c3c2nc(N)c(C#N)c3-c2cccc(OC)c2O)C)cc1
InChI:   InChI=1/C21H16ClN5O2/c1-11-17-18(14-4-3-5-16(29-2)19(14)28)15(10-23)20(24)25-21(17)27(26-11)13-8-6-12(22)7-9-13/h3-9,28H,1-2H3,(H2,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.845 g/mol  logS: -6.90995  SlogP: 4.2174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765887  Sterimol/B1: 2.41884  Sterimol/B2: 4.01143  Sterimol/B3: 4.18952
  Sterimol/B4: 8.36879  Sterimol/L: 18.724 
 
 Surface and Volume Properties
  Accessible surface: 636.897  Positive charged surface: 353.807  Negative charged surface: 280.322  Volume: 362.5
  Hydrophobic surface: 456.313  Hydrophilic surface: 180.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.