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ASINEX-ZINC00122999

MMsINC code: MMs00078705

Type: Neutral
Formula: C13H9ClN2O
SMILES:   Clc1cc2nc(oc2cc1)-c1cc(N)ccc1
InChI:   InChI=1/C13H9ClN2O/c14-9-4-5-12-11(7-9)16-13(17-12)8-2-1-3-10(15)6-8/h1-7H,15H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.5858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.681 g/mol  logS: -5.15572  SlogP: 3.7304  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.66438e-07  Sterimol/B1: 2.09749  Sterimol/B2: 2.09828  Sterimol/B3: 2.47223
  Sterimol/B4: 5.87359  Sterimol/L: 14.9193 
 
 Surface and Volume Properties
  Accessible surface: 446.082  Positive charged surface: 224.687  Negative charged surface: 221.395  Volume: 220.5
  Hydrophobic surface: 347.167  Hydrophilic surface: 98.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.