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ENAMINE-ZINC03538191

 MMsINC code: MMs01497296
Type: Neutral
Formula: C16H8Cl2N2O2
SMILES:   Clc1cc2c(cc1Cl)C(=O)N(Cc1ccc(cc1)C#N)C2=O
InChI:   InChI=1/C16H8Cl2N2O2/c17-13-5-11-12(6-14(13)18)16(22)20(15(11)21)8-10-3-1-9(7-19)2-4-10/h1-6H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.158 g/mol  logS: -5.52214  SlogP: 3.92768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14031  Sterimol/B1: 2.79896  Sterimol/B2: 3.60376  Sterimol/B3: 5.09398
  Sterimol/B4: 5.19679  Sterimol/L: 15.6977 
 
 Surface and Volume Properties
  Accessible surface: 520.663  Positive charged surface: 207.651  Negative charged surface: 313.011  Volume: 278.625
  Hydrophobic surface: 365.417  Hydrophilic surface: 155.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.