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CHEMDIV-ZINC06727284

 MMsINC code: MMs01002460
Type: Neutral
Formula: C21H20N6O2
SMILES:   o1c2c(nc1-c1ccc(Nc3nc(nc(OCC)n3)NCC=C)cc1)cccc2
InChI:   InChI=1/C21H20N6O2/c1-3-13-22-19-25-20(27-21(26-19)28-4-2)23-15-11-9-14(10-12-15)18-24-16-7-5-6-8-17(16)29-18/h3,5-12H,1,4,13H2,2H3,(H2,22,23,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.42205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.431 g/mol  logS: -7.86169  SlogP: 4.42  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172648  Sterimol/B1: 2.0168  Sterimol/B2: 2.38687  Sterimol/B3: 3.47416
  Sterimol/B4: 9.14087  Sterimol/L: 22.7205 
 
 Surface and Volume Properties
  Accessible surface: 696.074  Positive charged surface: 443.729  Negative charged surface: 252.345  Volume: 370.75
  Hydrophobic surface: 466.811  Hydrophilic surface: 229.263
 
 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.