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MAYBRIDGE-ZINC00078624

 MMsINC code: MMs02128524
Type: Neutral
Formula: C17H15ClN2O
SMILES:   Clc1ccccc1-c1[nH]nc(c1)-c1c(cc(cc1O)C)C
InChI:   InChI=1/C17H15ClN2O/c1-10-7-11(2)17(16(21)8-10)15-9-14(19-20-15)12-5-3-4-6-13(12)18/h3-9,21H,1-2H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.773 g/mol  logS: -5.93146  SlogP: 4.71954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297723  Sterimol/B1: 2.54038  Sterimol/B2: 3.62865  Sterimol/B3: 3.69145
  Sterimol/B4: 5.45452  Sterimol/L: 16.3931 
 
 Surface and Volume Properties
  Accessible surface: 524.97  Positive charged surface: 294.32  Negative charged surface: 230.649  Volume: 282
  Hydrophobic surface: 443.048  Hydrophilic surface: 81.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.