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IBS-ZINC02583623

 MMsINC code: MMs01869506
Type: Neutral
Formula: C10H6ClNO
SMILES:   ClC(=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C10H6ClNO/c11-10(13)9-6-5-7-3-1-2-4-8(7)12-9/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.617 g/mol  logS: -3.25249  SlogP: 2.6138  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.50048e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09793  Sterimol/B3: 3.957
  Sterimol/B4: 4.73639  Sterimol/L: 11.4757 
 
 Surface and Volume Properties
  Accessible surface: 364.111  Positive charged surface: 142.338  Negative charged surface: 216.237  Volume: 169
  Hydrophobic surface: 230.395  Hydrophilic surface: 133.716
 
 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.