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MAYBRIDGE-ZINC01024343

 MMsINC code: MMs02148058
Type: Neutral
Formula: C22H13Cl2N3O
SMILES:   Clc1cccc(Oc2ccc(cc2)-c2nn(cc2)-c2ccc(Cl)cc2)c1C#N
InChI:   InChI=1/C22H13Cl2N3O/c23-16-6-8-17(9-7-16)27-13-12-21(26-27)15-4-10-18(11-5-15)28-22-3-1-2-20(24)19(22)14-25/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.272 g/mol  logS: -7.53619  SlogP: 6.51008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494864  Sterimol/B1: 2.46685  Sterimol/B2: 3.83613  Sterimol/B3: 5.30339
  Sterimol/B4: 6.80098  Sterimol/L: 21.624 
 
 Surface and Volume Properties
  Accessible surface: 664.717  Positive charged surface: 262.011  Negative charged surface: 402.706  Volume: 364.25
  Hydrophobic surface: 559.876  Hydrophilic surface: 104.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.