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MAYBRIDGE-ZINC00154260

 MMsINC code: MMs02142609
Type: Neutral
Formula: C17H10ClN3O2
SMILES:   Clc1cc2ncnc(OCC(=O)c3ccc(cc3)C#N)c2cc1
InChI:   InChI=1/C17H10ClN3O2/c18-13-5-6-14-15(7-13)20-10-21-17(14)23-9-16(22)12-3-1-11(8-19)2-4-12/h1-7,10H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.739 g/mol  logS: -5.68053  SlogP: 3.41658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00258677  Sterimol/B1: 2.37364  Sterimol/B2: 2.37646  Sterimol/B3: 3.09634
  Sterimol/B4: 6.41286  Sterimol/L: 19.6131 
 
 Surface and Volume Properties
  Accessible surface: 553.379  Positive charged surface: 270.06  Negative charged surface: 277.783  Volume: 287.5
  Hydrophobic surface: 369.911  Hydrophilic surface: 183.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.