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IBS-ZINC02382149

 MMsINC code: MMs01848126
Type: Neutral
Formula: C22H20N6O
SMILES:   O=C(NCC=C)c1c2nc3c(nc2n(\N=C\c2ccccc2C)c1N)cccc3
InChI:   InChI=1/C22H20N6O/c1-3-12-24-22(29)18-19-21(27-17-11-7-6-10-16(17)26-19)28(20(18)23)25-13-15-9-5-4-8-14(15)2/h3-11,13H,1,12,23H2,2H3,(H,24,29)/b25-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.443 g/mol  logS: -5.70197  SlogP: 3.27312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998393  Sterimol/B1: 2.28858  Sterimol/B2: 5.46273  Sterimol/B3: 6.19501
  Sterimol/B4: 8.91677  Sterimol/L: 17.0705 
 
 Surface and Volume Properties
  Accessible surface: 692.954  Positive charged surface: 405.21  Negative charged surface: 287.744  Volume: 374.5
  Hydrophobic surface: 498.241  Hydrophilic surface: 194.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.