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PUBCHEM-ZINC00571099

 MMsINC code: MMs02706715
Type: Neutral
Formula: C15H14ClNO2
SMILES:   Clc1cc(cc(OC)c1O)\C=N\c1ccc(cc1)C
InChI:   InChI=1/C15H14ClNO2/c1-10-3-5-12(6-4-10)17-9-11-7-13(16)15(18)14(8-11)19-2/h3-9,18H,1-2H3/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.735 g/mol  logS: -4.20626  SlogP: 4.11322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265354  Sterimol/B1: 2.81972  Sterimol/B2: 2.90125  Sterimol/B3: 4.00886
  Sterimol/B4: 6.41974  Sterimol/L: 15.5628 
 
 Surface and Volume Properties
  Accessible surface: 528.998  Positive charged surface: 312.503  Negative charged surface: 216.495  Volume: 260.125
  Hydrophobic surface: 459.23  Hydrophilic surface: 69.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.