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CHEMBRIDGE-ZINC03998294

 MMsINC code: MMs00758279
Type: Neutral
Formula: C17H11Cl2N3O
SMILES:   Clc1cc(Cl)cc(\C=C(\C#N)/c2[nH]c3cc(ccc3n2)C)c1O
InChI:   InChI=1/C17H11Cl2N3O/c1-9-2-3-14-15(4-9)22-17(21-14)11(8-20)5-10-6-12(18)7-13(19)16(10)23/h2-7,23H,1H3,(H,21,22)/b11-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.201 g/mol  logS: -5.85119  SlogP: 4.9479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145919  Sterimol/B1: 2.82539  Sterimol/B2: 3.31311  Sterimol/B3: 4.39911
  Sterimol/B4: 4.82197  Sterimol/L: 17.3185 
 
 Surface and Volume Properties
  Accessible surface: 568.121  Positive charged surface: 249.715  Negative charged surface: 318.406  Volume: 297.75
  Hydrophobic surface: 442.156  Hydrophilic surface: 125.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00758280
CHEMBRIDGE-ZINC03998294