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CHEMDIV-ZINC00946368

 MMsINC code: MMs00859760
Type: Neutral
Formula: C20H20N8
SMILES:   n1c2c(nc(Nc3ccc(cc3)C)c1Nc1ccc(cc1)C)c(nnc2N)N
InChI:   InChI=1/C20H20N8/c1-11-3-7-13(8-4-11)23-19-20(24-14-9-5-12(2)6-10-14)26-16-15(25-19)17(21)27-28-18(16)22/h3-10H,1-2H3,(H2,21,27)(H2,22,28)(H,23,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.436 g/mol  logS: -4.29404  SlogP: 3.68824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271665  Sterimol/B1: 2.82376  Sterimol/B2: 3.00443  Sterimol/B3: 3.10203
  Sterimol/B4: 7.75559  Sterimol/L: 18.0638 
 
 Surface and Volume Properties
  Accessible surface: 645.336  Positive charged surface: 405.981  Negative charged surface: 239.355  Volume: 354.625
  Hydrophobic surface: 420.753  Hydrophilic surface: 224.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.