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CHEMBLOCK-ZINC00110649

MMsINC code: MMs00499316

Type: Neutral
Formula: C13H9ClN2O
SMILES:   Clc1ccccc1Nc1oc2c(n1)cccc2
InChI:   InChI=1/C13H9ClN2O/c14-9-5-1-2-6-10(9)15-13-16-11-7-3-4-8-12(11)17-13/h1-8H,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.5453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.681 g/mol  logS: -4.97124  SlogP: 4.2248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0035858  Sterimol/B1: 2.28399  Sterimol/B2: 2.45138  Sterimol/B3: 4.27305
  Sterimol/B4: 4.7202  Sterimol/L: 14.1846 
 
 Surface and Volume Properties
  Accessible surface: 441.08  Positive charged surface: 216.051  Negative charged surface: 225.03  Volume: 217.375
  Hydrophobic surface: 383.3  Hydrophilic surface: 57.78
 
 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.