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IBS-ZINC00081470

 MMsINC code: MMs01729562
Type: Neutral
Formula: C18H11N5O2
SMILES:   OC(=O)c1cc(-n2c3nc4c(nc3c(C#N)c2N)cccc4)ccc1
InChI:   InChI=1/C18H11N5O2/c19-9-12-15-17(22-14-7-2-1-6-13(14)21-15)23(16(12)20)11-5-3-4-10(8-11)18(24)25/h1-8H,20H2,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.319 g/mol  logS: -4.72274  SlogP: 2.72578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818874  Sterimol/B1: 3.59216  Sterimol/B2: 3.68646  Sterimol/B3: 4.525
  Sterimol/B4: 8.39223  Sterimol/L: 15.7868 
 
 Surface and Volume Properties
  Accessible surface: 551.936  Positive charged surface: 297.152  Negative charged surface: 254.783  Volume: 296
  Hydrophobic surface: 300.03  Hydrophilic surface: 251.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01729563
IBS-ZINC00081470