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PUBCHEM-ZINC05516979

 MMsINC code: MMs03295166
Type: Neutral
Formula: C20H16N4
SMILES:   n1n(nnc1-c1ccccc1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H16N4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)24-22-20(21-23-24)18-14-8-3-9-15-18/h1-15,19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.376 g/mol  logS: -5.45093  SlogP: 4.0733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154092  Sterimol/B1: 3.64776  Sterimol/B2: 4.087  Sterimol/B3: 5.85382
  Sterimol/B4: 5.85584  Sterimol/L: 14.4441 
 
 Surface and Volume Properties
  Accessible surface: 577.192  Positive charged surface: 296.271  Negative charged surface: 280.921  Volume: 308
  Hydrophobic surface: 530.519  Hydrophilic surface: 46.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.