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IBS-ZINC02352812

MMsINC code: MMs01840917

Type: Neutral
Formula: C22H12ClN5O
SMILES:   Clc1ccccc1C(=O)NC=1C=Cn2c(C=1)c(c1nc3c(nc12)cccc3)C#N
InChI:   InChI=1/C22H12ClN5O/c23-16-6-2-1-5-14(16)22(29)25-13-9-10-28-19(11-13)15(12-24)20-21(28)27-18-8-4-3-7-17(18)26-20/h1-11H,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=137.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.825 g/mol  logS: -6.69136  SlogP: 4.36478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190486  Sterimol/B1: 2.17597  Sterimol/B2: 4.67168  Sterimol/B3: 5.27059
  Sterimol/B4: 5.47868  Sterimol/L: 20.4594 
 
 Surface and Volume Properties
  Accessible surface: 639.105  Positive charged surface: 308.273  Negative charged surface: 330.833  Volume: 352.625
  Hydrophobic surface: 487.946  Hydrophilic surface: 151.159
 
 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.