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ENAMINE-ZINC02582321

MMsINC code: MMs01252101

Type: Neutral
Formula: C18H12ClN3O2
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(cc1)C#N
InChI:   InChI=1/C18H12ClN3O2/c1-11-16(17(22-24-11)14-4-2-3-5-15(14)19)18(23)21-13-8-6-12(10-20)7-9-13/h2-9H,1H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.4422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.766 g/mol  logS: -5.79501  SlogP: 4.4274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121674  Sterimol/B1: 2.32767  Sterimol/B2: 3.75654  Sterimol/B3: 4.02665
  Sterimol/B4: 10.0941  Sterimol/L: 15.1383 
 
 Surface and Volume Properties
  Accessible surface: 565.568  Positive charged surface: 254.4  Negative charged surface: 311.168  Volume: 304.75
  Hydrophobic surface: 439.27  Hydrophilic surface: 126.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.