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PUBCHEM-ZINC05826618

 MMsINC code: MMs03403306
Type: Neutral
Formula: C22H20N6O2
SMILES:   O=C(N\N=C(/C)\c1ccc(NC(=O)c2n(ncc2)C)cc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H20N6O2/c1-14(26-27-21(29)18-13-23-19-6-4-3-5-17(18)19)15-7-9-16(10-8-15)25-22(30)20-11-12-24-28(20)2/h3-13,23H,1-2H3,(H,25,30)(H,27,29)/b26-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.442 g/mol  logS: -4.58717  SlogP: 3.6669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139809  Sterimol/B1: 2.03116  Sterimol/B2: 2.83029  Sterimol/B3: 2.86681
  Sterimol/B4: 10.4817  Sterimol/L: 20.3421 
 
 Surface and Volume Properties
  Accessible surface: 677.581  Positive charged surface: 398.979  Negative charged surface: 272.795  Volume: 376.25
  Hydrophobic surface: 520.479  Hydrophilic surface: 157.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.