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NCID-ZINC01588370

 MMsINC code: MMs02243927
Type: Neutral
Formula: C22H20N6
SMILES:   n1c(cc(nc1N)Cc1ccccc1)-c1nc(nc(c1)Cc1ccccc1)N
InChI:   InChI=1/C22H20N6/c23-21-25-17(11-15-7-3-1-4-8-15)13-19(27-21)20-14-18(26-22(24)28-20)12-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,(H2,23,25,27)(H2,24,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.444 g/mol  logS: -6.11152  SlogP: 3.27954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104521  Sterimol/B1: 2.59084  Sterimol/B2: 5.18567  Sterimol/B3: 5.4354
  Sterimol/B4: 5.71549  Sterimol/L: 18.5211 
 
 Surface and Volume Properties
  Accessible surface: 679.12  Positive charged surface: 448.349  Negative charged surface: 230.771  Volume: 362
  Hydrophobic surface: 486.694  Hydrophilic surface: 192.426
 
 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.