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PUBCHEM-ZINC05161956

 MMsINC code: MMs03217424
Type: Neutral
Formula: C22H22N6O3
SMILES:   O1C(CO)C(O)CC1n1c2ncnc(N)c2nc1-c1ccc(cc1)-c1ccc(N)cc1
InChI:   InChI=1/C22H22N6O3/c23-15-7-5-13(6-8-15)12-1-3-14(4-2-12)21-27-19-20(24)25-11-26-22(19)28(21)18-9-16(30)17(10-29)31-18/h1-8,11,16-18,29-30H,9-10,23H2,(H2,24,25,26)/t16-,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.457 g/mol  logS: -6.19991  SlogP: 2.0609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586181  Sterimol/B1: 4.06396  Sterimol/B2: 4.60266  Sterimol/B3: 5.15798
  Sterimol/B4: 8.00628  Sterimol/L: 18.5362 
 
 Surface and Volume Properties
  Accessible surface: 686.224  Positive charged surface: 460.21  Negative charged surface: 215.497  Volume: 383.875
  Hydrophobic surface: 371.263  Hydrophilic surface: 314.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.