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IBS-ZINC04889343

 MMsINC code: MMs01905474
Type: Neutral
Formula: C20H16N4O3
SMILES:   Oc1cc(-n2c3nc4c(nc3c(C(OCC=C)=O)c2N)cccc4)ccc1
InChI:   InChI=1/C20H16N4O3/c1-2-10-27-20(26)16-17-19(23-15-9-4-3-8-14(15)22-17)24(18(16)21)12-6-5-7-13(25)11-12/h2-9,11,25H,1,10,21H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.373 g/mol  logS: -4.91842  SlogP: 3.2043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085133  Sterimol/B1: 3.11396  Sterimol/B2: 3.64791  Sterimol/B3: 4.80866
  Sterimol/B4: 9.47827  Sterimol/L: 16.158 
 
 Surface and Volume Properties
  Accessible surface: 636.758  Positive charged surface: 359.592  Negative charged surface: 277.166  Volume: 333.75
  Hydrophobic surface: 404.689  Hydrophilic surface: 232.069
 
 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.