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IBS-ZINC04561921

 MMsINC code: MMs01886927
Type: Neutral
Formula: C21H14N4O2
SMILES:   OC(=O)c1cc(-n2cccc2\C=C(\C#N)/c2[nH]c3c(n2)cccc3)ccc1
InChI:   InChI=1/C21H14N4O2/c22-13-15(20-23-18-8-1-2-9-19(18)24-20)12-17-7-4-10-25(17)16-6-3-5-14(11-16)21(26)27/h1-12H,(H,23,24)(H,26,27)/b15-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.369 g/mol  logS: -4.55405  SlogP: 4.11598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512678  Sterimol/B1: 3.63228  Sterimol/B2: 3.81581  Sterimol/B3: 4.3511
  Sterimol/B4: 7.72634  Sterimol/L: 16.4071 
 
 Surface and Volume Properties
  Accessible surface: 607.415  Positive charged surface: 309.513  Negative charged surface: 297.902  Volume: 331.75
  Hydrophobic surface: 402.861  Hydrophilic surface: 204.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01886928
IBS-ZINC04561921