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ASINEX-ZINC04907039

 MMsINC code: MMs00401961
Type: Neutral
Formula: C14H11ClN2O
SMILES:   Clc1cc2nc([nH]c2cc1)COc1ccccc1
InChI:   InChI=1/C14H11ClN2O/c15-10-6-7-12-13(8-10)17-14(16-12)9-18-11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.708 g/mol  logS: -4.18897  SlogP: 4.0617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00346937  Sterimol/B1: 2.37433  Sterimol/B2: 2.37577  Sterimol/B3: 3.8468
  Sterimol/B4: 3.98307  Sterimol/L: 17.0947 
 
 Surface and Volume Properties
  Accessible surface: 483.656  Positive charged surface: 242.012  Negative charged surface: 241.644  Volume: 237.125
  Hydrophobic surface: 430.76  Hydrophilic surface: 52.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.