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ASINEX-ZINC04476523

 MMsINC code: MMs00340087
Type: Neutral
Formula: C21H14N4O2
SMILES:   OC(=O)c1ccc(-n2cccc2\C=C(/C#N)\c2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C21H14N4O2/c22-13-15(20-23-18-5-1-2-6-19(18)24-20)12-17-4-3-11-25(17)16-9-7-14(8-10-16)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)=108.299 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: 0.473414  Sterimol/B1: 2.47404  Sterimol/B2: 4.74161  Sterimol/B3: 6.13156
  Sterimol/B4: 9.18811  Sterimol/L: 13.1011 
 
 Surface and Volume Properties
  Accessible surface: 555.916  Positive charged surface: 305.678  Negative charged surface: 250.238  Volume: 330.125
  Hydrophobic surface: 359.638  Hydrophilic surface: 196.278
 
 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


MMs00340088
ASINEX-ZINC04476523