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CHEMBRIDGE-ZINC00497629

MMsINC code: MMs00630360

Type: Neutral
Formula: C17H15ClN2O2
SMILES:   Clc1ccc(cc1)-c1n[nH]c(C)c1-c1cc(OC)ccc1O
InChI:   InChI=1/C17H15ClN2O2/c1-10-16(14-9-13(22-2)7-8-15(14)21)17(20-19-10)11-3-5-12(18)6-4-11/h3-9,21H,1-2H3,(H,19,20)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.2708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.772 g/mol  logS: -5.37859  SlogP: 4.41972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221653  Sterimol/B1: 2.33294  Sterimol/B2: 3.41937  Sterimol/B3: 4.56839
  Sterimol/B4: 10.3727  Sterimol/L: 12.6539 
 
 Surface and Volume Properties
  Accessible surface: 534.32  Positive charged surface: 307.192  Negative charged surface: 227.128  Volume: 291.25
  Hydrophobic surface: 426.265  Hydrophilic surface: 108.055
 
 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.