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PUBCHEM-ZINC04473176

 MMsINC code: MMs03124168
Type: Neutral
Formula: C10H9ClN2O
SMILES:   Clc1cc(-c2[nH]ncc2)c(O)cc1C
InChI:   InChI=1/C10H9ClN2O/c1-6-4-10(14)7(5-8(6)11)9-2-3-12-13-9/h2-5,14H,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.648 g/mol  logS: -2.74891  SlogP: 2.74412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405221  Sterimol/B1: 2.52703  Sterimol/B2: 2.7758  Sterimol/B3: 4.20097
  Sterimol/B4: 4.71017  Sterimol/L: 12.249 
 
 Surface and Volume Properties
  Accessible surface: 396.484  Positive charged surface: 219.361  Negative charged surface: 177.124  Volume: 186.125
  Hydrophobic surface: 298.884  Hydrophilic surface: 97.6
 
 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.