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ASINEX-ZINC04168566

 MMsINC code: MMs00313834
Type: Neutral
Formula: C21H14N4O2
SMILES:   o1c(ccc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2)-c1ccc(cc1)C(=O)N
InChI:   InChI=1/C21H14N4O2/c22-12-15(21-24-17-3-1-2-4-18(17)25-21)11-16-9-10-19(27-16)13-5-7-14(8-6-13)20(23)26/h1-11H,(H2,23,26)(H,24,25)/b15-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.369 g/mol  logS: -6.66951  SlogP: 3.98598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798887  Sterimol/B1: 2.56492  Sterimol/B2: 2.65309  Sterimol/B3: 4.21212
  Sterimol/B4: 9.8446  Sterimol/L: 16.6085 
 
 Surface and Volume Properties
  Accessible surface: 584.339  Positive charged surface: 318.164  Negative charged surface: 266.175  Volume: 333.125
  Hydrophobic surface: 380.548  Hydrophilic surface: 203.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.