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MAYBRIDGE-ZINC00127444

 MMsINC code: MMs02136581
Type: Neutral
Formula: C12H6Cl2N2O
SMILES:   Clc1cncc(Cl)c1Oc1ccc(cc1)C#N
InChI:   InChI=1/C12H6Cl2N2O/c13-10-6-16-7-11(14)12(10)17-9-3-1-8(5-15)2-4-9/h1-4,6-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.099 g/mol  logS: -3.72896  SlogP: 4.05238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156734  Sterimol/B1: 3.2154  Sterimol/B2: 4.69214  Sterimol/B3: 4.76085
  Sterimol/B4: 4.76463  Sterimol/L: 13.1126 
 
 Surface and Volume Properties
  Accessible surface: 442.585  Positive charged surface: 197.999  Negative charged surface: 244.586  Volume: 220
  Hydrophobic surface: 347.214  Hydrophilic surface: 95.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.