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CHEMBRIDGE-ZINC00358113

 MMsINC code: MMs00609423
Type: Neutral
Formula: C16H11Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1OCC(=O)N\N=C\c1ccc(cc1)C#N
InChI:   InChI=1/C16H11Cl2N3O2/c17-13-5-6-15(14(18)7-13)23-10-16(22)21-20-9-12-3-1-11(8-19)2-4-12/h1-7,9H,10H2,(H,21,22)/b20-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.189 g/mol  logS: -5.43448  SlogP: 3.39418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00176985  Sterimol/B1: 2.37346  Sterimol/B2: 2.37664  Sterimol/B3: 2.55035
  Sterimol/B4: 6.55937  Sterimol/L: 21.7626 
 
 Surface and Volume Properties
  Accessible surface: 595.337  Positive charged surface: 264.763  Negative charged surface: 330.573  Volume: 303
  Hydrophobic surface: 431.926  Hydrophilic surface: 163.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.