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CHEMDIV-ZINC03908268

 MMsINC code: MMs00920077
Type: Neutral
Formula: C17H10ClN3O2
SMILES:   Clc1cc(ccc1)-c1onc(c1)C(=O)Nc1ccc(cc1)C#N
InChI:   InChI=1/C17H10ClN3O2/c18-13-3-1-2-12(8-13)16-9-15(21-23-16)17(22)20-14-6-4-11(10-19)5-7-14/h1-9H,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.739 g/mol  logS: -5.63454  SlogP: 4.11898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0081221  Sterimol/B1: 2.4017  Sterimol/B2: 2.86167  Sterimol/B3: 2.94307
  Sterimol/B4: 5.93945  Sterimol/L: 19.6399 
 
 Surface and Volume Properties
  Accessible surface: 552.136  Positive charged surface: 242.313  Negative charged surface: 309.823  Volume: 287.875
  Hydrophobic surface: 397.733  Hydrophilic surface: 154.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.