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PUBCHEM-ZINC00475626

MMsINC code: MMs02688309

Type: Neutral
Formula: C15H13ClN2O
SMILES:   Clc1ccc(cc1)\C=C\C(=O)Nc1ncc(cc1)C
InChI:   InChI=1/C15H13ClN2O/c1-11-2-8-14(17-10-11)18-15(19)9-5-12-3-6-13(16)7-4-12/h2-10H,1H3,(H,17,18,19)/b9-5+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.1233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.735 g/mol  logS: -3.80857  SlogP: 3.69532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00273532  Sterimol/B1: 2.07796  Sterimol/B2: 2.49415  Sterimol/B3: 3.31919
  Sterimol/B4: 4.63782  Sterimol/L: 18.6142 
 
 Surface and Volume Properties
  Accessible surface: 527.618  Positive charged surface: 270.228  Negative charged surface: 257.39  Volume: 257.375
  Hydrophobic surface: 464.595  Hydrophilic surface: 63.023
 
 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.