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PUBCHEM-ZINC00389936

 MMsINC code: MMs02671486
Type: Neutral
Formula: C13H9ClN2O
SMILES:   Clc1cc(-c2[nH]c3c(n2)cccc3)c(O)cc1
InChI:   InChI=1/C13H9ClN2O/c14-8-5-6-12(17)9(7-8)13-15-10-3-1-2-4-11(10)16-13/h1-7,17H,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.681 g/mol  logS: -4.86258  SlogP: 3.5889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00228616  Sterimol/B1: 2.11954  Sterimol/B2: 2.19999  Sterimol/B3: 4.12166
  Sterimol/B4: 4.78654  Sterimol/L: 13.7466 
 
 Surface and Volume Properties
  Accessible surface: 444.008  Positive charged surface: 216.499  Negative charged surface: 227.509  Volume: 218.375
  Hydrophobic surface: 373.119  Hydrophilic surface: 70.889
 
 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.