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NCID-ZINC00337738

 MMsINC code: MMs02214238
Type: Neutral
Formula: C13H9ClN2O
SMILES:   ClC=1C=Cc2nc(cn2C=1)-c1ccc(O)cc1
InChI:   InChI=1/C13H9ClN2O/c14-10-3-6-13-15-12(8-16(13)7-10)9-1-4-11(17)5-2-9/h1-8,17H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.681 g/mol  logS: -3.47978  SlogP: 3.4286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00207672  Sterimol/B1: 2.12915  Sterimol/B2: 2.2094  Sterimol/B3: 2.83049
  Sterimol/B4: 5.05921  Sterimol/L: 15.4049 
 
 Surface and Volume Properties
  Accessible surface: 441.42  Positive charged surface: 204.885  Negative charged surface: 236.535  Volume: 219.375
  Hydrophobic surface: 361.715  Hydrophilic surface: 79.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.