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NCID-ZINC01738079

 MMsINC code: MMs02358718
Type: Neutral
Formula: C15H12ClN
SMILES:   Clc1cc(\N=C\C=C\c2ccccc2)ccc1
InChI:   InChI=1/C15H12ClN/c16-14-9-4-10-15(12-14)17-11-5-8-13-6-2-1-3-7-13/h1-12H/b8-5+,17-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.721 g/mol  logS: -4.54973  SlogP: 4.7557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172476  Sterimol/B1: 2.74327  Sterimol/B2: 3.00889  Sterimol/B3: 3.45408
  Sterimol/B4: 5.02106  Sterimol/L: 16.4039 
 
 Surface and Volume Properties
  Accessible surface: 498.691  Positive charged surface: 228.508  Negative charged surface: 270.182  Volume: 242.5
  Hydrophobic surface: 475.338  Hydrophilic surface: 23.353
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.