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IBS-ZINC00526930

 MMsINC code: MMs01746680
Type: Neutral
Formula: C16H13ClN2O2
SMILES:   Clc1cc(-c2n[nH]c(c2)-c2ccccc2OC)c(O)cc1
InChI:   InChI=1/C16H13ClN2O2/c1-21-16-5-3-2-4-11(16)13-9-14(19-18-13)12-8-10(17)6-7-15(12)20/h2-9,20H,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.745 g/mol  logS: -5.034  SlogP: 4.1113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031655  Sterimol/B1: 2.51394  Sterimol/B2: 2.61885  Sterimol/B3: 3.70295
  Sterimol/B4: 7.26765  Sterimol/L: 15.2578 
 
 Surface and Volume Properties
  Accessible surface: 526.438  Positive charged surface: 295.109  Negative charged surface: 231.329  Volume: 274.5
  Hydrophobic surface: 432.773  Hydrophilic surface: 93.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.