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IBS-ZINC05453869

 MMsINC code: MMs01949503
Type: Neutral
Formula: C20H15ClN2O
SMILES:   Clc1ccc(cc1)Cn1c2c(nc1\C=C\c1occc1)cccc2
InChI:   InChI=1/C20H15ClN2O/c21-16-9-7-15(8-10-16)14-23-19-6-2-1-5-18(19)22-20(23)12-11-17-4-3-13-24-17/h1-13H,14H2/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.806 g/mol  logS: -6.03145  SlogP: 5.7678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775382  Sterimol/B1: 2.44074  Sterimol/B2: 3.60868  Sterimol/B3: 4.31624
  Sterimol/B4: 10.6736  Sterimol/L: 15.4698 
 
 Surface and Volume Properties
  Accessible surface: 587.897  Positive charged surface: 268.671  Negative charged surface: 319.226  Volume: 320
  Hydrophobic surface: 552.211  Hydrophilic surface: 35.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.