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APOLLO-ZINC00159834

 MMsINC code: MMs00045558
Type: Neutral
Formula: C12H11Cl3N2O
SMILES:   Clc1cccc(Cl)c1C(O)Cn1nc(cc1Cl)C
InChI:   InChI=1/C12H11Cl3N2O/c1-7-5-11(15)17(16-7)6-10(18)12-8(13)3-2-4-9(12)14/h2-5,10,18H,6H2,1H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.592 g/mol  logS: -4.10781  SlogP: 4.24722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382471  Sterimol/B1: 2.785  Sterimol/B2: 3.43841  Sterimol/B3: 3.63581
  Sterimol/B4: 6.26564  Sterimol/L: 14.3871 
 
 Surface and Volume Properties
  Accessible surface: 477.101  Positive charged surface: 193.681  Negative charged surface: 283.42  Volume: 252.5
  Hydrophobic surface: 440.82  Hydrophilic surface: 36.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.