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ENAMINE-ZINC00395488

 MMsINC code: MMs01229776
Type: Neutral
Formula: C12H8Cl2N2O2
SMILES:   Clc1cc(NC(Oc2cccnc2)=O)ccc1Cl
InChI:   InChI=1/C12H8Cl2N2O2/c13-10-4-3-8(6-11(10)14)16-12(17)18-9-2-1-5-15-7-9/h1-7H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.114 g/mol  logS: -3.60656  SlogP: 3.9993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698526  Sterimol/B1: 2.47738  Sterimol/B2: 3.7413  Sterimol/B3: 4.06827
  Sterimol/B4: 5.03429  Sterimol/L: 15.3249 
 
 Surface and Volume Properties
  Accessible surface: 480.672  Positive charged surface: 236.55  Negative charged surface: 244.122  Volume: 233.75
  Hydrophobic surface: 411.915  Hydrophilic surface: 68.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.