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ENAMINE-ZINC06881623

 MMsINC code: MMs01710010
Type: Neutral
Formula: C18H12ClN3O2
SMILES:   Clc1c2c(nccc2)c(OCC(=O)Nc2cc(ccc2)C#N)cc1
InChI:   InChI=1/C18H12ClN3O2/c19-15-6-7-16(18-14(15)5-2-8-21-18)24-11-17(23)22-13-4-1-3-12(9-13)10-20/h1-9H,11H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.766 g/mol  logS: -5.10545  SlogP: 3.77738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162631  Sterimol/B1: 2.097  Sterimol/B2: 3.96853  Sterimol/B3: 4.06913
  Sterimol/B4: 6.26657  Sterimol/L: 17.3274 
 
 Surface and Volume Properties
  Accessible surface: 577.944  Positive charged surface: 300.381  Negative charged surface: 272.408  Volume: 302.25
  Hydrophobic surface: 429.566  Hydrophilic surface: 148.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.