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PUBCHEM-ZINC05489554

 MMsINC code: MMs03284576
Type: Neutral
Formula: C20H14N4
SMILES:   n1nn(c2c1cccc2)C(c1ccc(cc1)C#N)c1ccccc1
InChI:   InChI=1/C20H14N4/c21-14-15-10-12-17(13-11-15)20(16-6-2-1-3-7-16)24-19-9-5-4-8-18(19)22-23-24/h1-13,20H/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.36 g/mol  logS: -4.9374  SlogP: 4.03618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257846  Sterimol/B1: 2.48075  Sterimol/B2: 3.89864  Sterimol/B3: 4.08726
  Sterimol/B4: 10.4383  Sterimol/L: 14.5835 
 
 Surface and Volume Properties
  Accessible surface: 559.454  Positive charged surface: 270.507  Negative charged surface: 288.947  Volume: 305
  Hydrophobic surface: 440.869  Hydrophilic surface: 118.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.