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PUBCHEM-ZINC03716025

 MMsINC code: MMs03055316
Type: Neutral
Formula: C16H14ClN3O
SMILES:   Clc1cc(-c2[nH]nc(N)c2)c(OCc2ccccc2)cc1
InChI:   InChI=1/C16H14ClN3O/c17-12-6-7-15(21-10-11-4-2-1-3-5-11)13(8-12)14-9-16(18)20-19-14/h1-9H,10H2,(H3,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.761 g/mol  logS: -4.80081  SlogP: 4.1577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926832  Sterimol/B1: 3.60453  Sterimol/B2: 3.63244  Sterimol/B3: 5.30357
  Sterimol/B4: 7.0104  Sterimol/L: 14.1409 
 
 Surface and Volume Properties
  Accessible surface: 542.979  Positive charged surface: 284.277  Negative charged surface: 258.702  Volume: 279.625
  Hydrophobic surface: 409.264  Hydrophilic surface: 133.715
 
 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.