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IBS-ZINC00495159

 MMsINC code: MMs01739619
Type: Neutral
Formula: C20H13ClN2O2
SMILES:   Clc1ccc(cc1)C1c2c(OC(N)=C1C#N)c(O)cc1c2cccc1
InChI:   InChI=1/C20H13ClN2O2/c21-13-7-5-11(6-8-13)17-15(10-22)20(23)25-19-16(24)9-12-3-1-2-4-14(12)18(17)19/h1-9,17,24H,23H2/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.789 g/mol  logS: -6.53767  SlogP: 4.41698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285323  Sterimol/B1: 4.12474  Sterimol/B2: 4.54771  Sterimol/B3: 5.31631
  Sterimol/B4: 7.07616  Sterimol/L: 12.1753 
 
 Surface and Volume Properties
  Accessible surface: 554.419  Positive charged surface: 263.535  Negative charged surface: 281.479  Volume: 312.75
  Hydrophobic surface: 386.345  Hydrophilic surface: 168.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.