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IBS-ZINC05561044

 MMsINC code: MMs01955919
Type: Neutral
Formula: C22H20N8
SMILES:   [nH]1c2c(c3nnc(nc13)N\N=C\c1c(n(nc1C)Cc1ccccc1)C)cccc2
InChI:   InChI=1/C22H20N8/c1-14-18(15(2)30(29-14)13-16-8-4-3-5-9-16)12-23-27-22-25-21-20(26-28-22)17-10-6-7-11-19(17)24-21/h3-12H,13H2,1-2H3,(H2,24,25,27,28)/b23-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.458 g/mol  logS: -6.09894  SlogP: 4.08014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381849  Sterimol/B1: 2.53358  Sterimol/B2: 2.65979  Sterimol/B3: 5.81119
  Sterimol/B4: 6.3229  Sterimol/L: 21.3938 
 
 Surface and Volume Properties
  Accessible surface: 690.811  Positive charged surface: 416.681  Negative charged surface: 267.912  Volume: 381
  Hydrophobic surface: 526.557  Hydrophilic surface: 164.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.