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MAYBRIDGE-ZINC01042044

 MMsINC code: MMs02154428
Type: Neutral
Formula: C20H14N8O
SMILES:   O=C(N)C=1N=Nc2n(nc3nnc(c(c23)-c2ccccc2)-c2ccccc2)C=1N
InChI:   InChI=1/C20H14N8O/c21-17-16(18(22)29)24-26-20-14-13(11-7-3-1-4-8-11)15(12-9-5-2-6-10-12)23-25-19(14)27-28(17)20/h1-10H,21H2,(H2,22,29)

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Potential Energy
Epot(MMFF94)=157.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.387 g/mol  logS: -7.07419  SlogP: 2.8277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410736  Sterimol/B1: 2.5374  Sterimol/B2: 3.37436  Sterimol/B3: 3.58261
  Sterimol/B4: 8.7215  Sterimol/L: 16.8437 
 
 Surface and Volume Properties
  Accessible surface: 582.453  Positive charged surface: 326.381  Negative charged surface: 247.083  Volume: 336.375
  Hydrophobic surface: 360.306  Hydrophilic surface: 222.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.