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ENAMINE-ZINC03445437

MMsINC code: MMs01447045

Type: Neutral
Formula: C15H10ClFN2O2
SMILES:   Clc1cc(F)ccc1NC(=O)COc1ccccc1C#N
InChI:   InChI=1/C15H10ClFN2O2/c16-12-7-11(17)5-6-13(12)19-15(20)9-21-14-4-2-1-3-10(14)8-18/h1-7H,9H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.708 g/mol  logS: -4.81189  SlogP: 3.36828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140619  Sterimol/B1: 2.65442  Sterimol/B2: 2.87955  Sterimol/B3: 4.42487
  Sterimol/B4: 6.01743  Sterimol/L: 16.5872 
 
 Surface and Volume Properties
  Accessible surface: 530.439  Positive charged surface: 244.066  Negative charged surface: 286.373  Volume: 263.25
  Hydrophobic surface: 412.704  Hydrophilic surface: 117.735
 
 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.