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CHEMBRIDGE-ZINC00457517

 MMsINC code: MMs00621573
Type: Neutral
Formula: C16H13ClN2O2
SMILES:   Clc1ccccc1-c1c[nH]nc1-c1ccc(OC)cc1O
InChI:   InChI=1/C16H13ClN2O2/c1-21-10-6-7-12(15(20)8-10)16-13(9-18-19-16)11-4-2-3-5-14(11)17/h2-9,20H,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.745 g/mol  logS: -5.0652  SlogP: 4.1113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162356  Sterimol/B1: 2.81629  Sterimol/B2: 4.42092  Sterimol/B3: 5.02851
  Sterimol/B4: 6.38322  Sterimol/L: 12.9213 
 
 Surface and Volume Properties
  Accessible surface: 498.039  Positive charged surface: 299.94  Negative charged surface: 198.099  Volume: 274.75
  Hydrophobic surface: 373.919  Hydrophilic surface: 124.12
 
 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.