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NCID-ZINC01657291

 MMsINC code: MMs02295452
Type: Neutral
Formula: C17H14ClN3O4
SMILES:   Clc1nc(Oc2ccc(OC)cc2)nc(Oc2ccc(OC)cc2)n1
InChI:   InChI=1/C17H14ClN3O4/c1-22-11-3-7-13(8-4-11)24-16-19-15(18)20-17(21-16)25-14-9-5-12(23-2)6-10-14/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.769 g/mol  logS: -6.65589  SlogP: 4.1268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444265  Sterimol/B1: 3.4831  Sterimol/B2: 3.63445  Sterimol/B3: 4.4446
  Sterimol/B4: 4.81887  Sterimol/L: 20.3553 
 
 Surface and Volume Properties
  Accessible surface: 614.453  Positive charged surface: 366.885  Negative charged surface: 247.568  Volume: 317.5
  Hydrophobic surface: 540.232  Hydrophilic surface: 74.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.