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CHEMBRIDGE-ZINC00296153

 MMsINC code: MMs00603013
Type: Neutral
Formula: C20H14N4
SMILES:   n1cnc2c(n(c(C)c2C#N)-c2ccccc2)c1-c1ccccc1
InChI:   InChI=1/C20H14N4/c1-14-17(12-21)19-20(24(14)16-10-6-3-7-11-16)18(22-13-23-19)15-8-4-2-5-9-15/h2-11,13H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.36 g/mol  logS: -5.32381  SlogP: 4.2676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123584  Sterimol/B1: 2.75577  Sterimol/B2: 3.24242  Sterimol/B3: 3.56954
  Sterimol/B4: 8.39385  Sterimol/L: 14.2874 
 
 Surface and Volume Properties
  Accessible surface: 508.706  Positive charged surface: 311.319  Negative charged surface: 195.732  Volume: 303.375
  Hydrophobic surface: 363.05  Hydrophilic surface: 145.656
 
 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.