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ASINEX-ZINC00852960

 MMsINC code: MMs00193351
Type: Neutral
Formula: C18H23Cl2N7O
SMILES:   Clc1cc(Cl)ccc1OCCN(C#N)c1nc(nc(n1)NC(C)C)NC(C)C
InChI:   InChI=1/C18H23Cl2N7O/c1-11(2)22-16-24-17(23-12(3)4)26-18(25-16)27(10-21)7-8-28-15-6-5-13(19)9-14(15)20/h5-6,9,11-12H,7-8H2,1-4H3,(H2,22,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-38.8149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.336 g/mol  logS: -6.83122  SlogP: 4.18548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134756  Sterimol/B1: 2.26426  Sterimol/B2: 4.3105  Sterimol/B3: 5.7852
  Sterimol/B4: 9.55872  Sterimol/L: 17.2867 
 
 Surface and Volume Properties
  Accessible surface: 716.549  Positive charged surface: 419.954  Negative charged surface: 296.595  Volume: 388.125
  Hydrophobic surface: 510.215  Hydrophilic surface: 206.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.