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CHEMSTAR-ZINC04067324

 MMsINC code: MMs01096544
Type: Neutral
Formula: C20H15N5O
SMILES:   O(Cc1ccccc1)c1ccccc1\C=C(/C#N)\c1n[nH]c(N)c1C#N
InChI:   InChI=1/C20H15N5O/c21-11-16(19-17(12-22)20(23)25-24-19)10-15-8-4-5-9-18(15)26-13-14-6-2-1-3-7-14/h1-10H,13H2,(H3,23,24,25)/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.374 g/mol  logS: -4.80943  SlogP: 3.77317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656739  Sterimol/B1: 2.48935  Sterimol/B2: 3.59433  Sterimol/B3: 3.71814
  Sterimol/B4: 9.95272  Sterimol/L: 14.922 
 
 Surface and Volume Properties
  Accessible surface: 616.564  Positive charged surface: 337.632  Negative charged surface: 278.932  Volume: 328
  Hydrophobic surface: 390.703  Hydrophilic surface: 225.861
 
 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: no related molecules available.