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PUBCHEM-ZINC06118326

 MMsINC code: MMs03547356
Type: Neutral
Formula: C24H17N5
SMILES:   [nH]1c2ncnc(NCc3c4c(c5c(c3)cccc5)ccc3c4cccc3)c2nc1
InChI:   InChI=1/C24H17N5/c1-4-8-19-15(5-1)9-10-20-18-7-3-2-6-16(18)11-17(21(19)20)12-25-23-22-24(27-13-26-22)29-14-28-23/h1-11,13-14H,12H2,(H2,25,26,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.435 g/mol  logS: -8.9812  SlogP: 5.691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177992  Sterimol/B1: 2.34927  Sterimol/B2: 3.25124  Sterimol/B3: 6.15781
  Sterimol/B4: 9.14394  Sterimol/L: 15.8079 
 
 Surface and Volume Properties
  Accessible surface: 614.746  Positive charged surface: 381.671  Negative charged surface: 209.066  Volume: 356.875
  Hydrophobic surface: 489.861  Hydrophilic surface: 124.885
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.