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AURORAFEINCHEMIE-ZINC03944782

 MMsINC code: MMs00457967
Type: Neutral
Formula: C12H10Cl2N2O
SMILES:   Clc1cc(Cl)ccc1C1(OC1)Cn1ccnc1
InChI:   InChI=1/C12H10Cl2N2O/c13-9-1-2-10(11(14)5-9)12(7-17-12)6-16-4-3-15-8-16/h1-5,8H,6-7H2/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.131 g/mol  logS: -3.41107  SlogP: 3.6935  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.388252  Sterimol/B1: 2.44079  Sterimol/B2: 4.19932  Sterimol/B3: 5.83008
  Sterimol/B4: 5.9907  Sterimol/L: 11.2787 
 
 Surface and Volume Properties
  Accessible surface: 428.014  Positive charged surface: 211.487  Negative charged surface: 216.526  Volume: 231.125
  Hydrophobic surface: 378.277  Hydrophilic surface: 49.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.