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PUBCHEM-ZINC03022529

 MMsINC code: MMs02981489
Type: Neutral
Formula: C20H16N4O
SMILES:   o1c(ccc1-c1nc2c(n1C)cccc2)-c1nc2c(n1C)cccc2
InChI:   InChI=1/C20H16N4O/c1-23-15-9-5-3-7-13(15)21-19(23)17-11-12-18(25-17)20-22-14-8-4-6-10-16(14)24(20)2/h3-12H,1-2H3

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Potential Energy
Epot(MMFF94)=54.6964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.375 g/mol  logS: -6.91987  SlogP: 5.1054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00678315  Sterimol/B1: 2.37154  Sterimol/B2: 2.54396  Sterimol/B3: 2.64091
  Sterimol/B4: 6.56946  Sterimol/L: 18.9579 
 
 Surface and Volume Properties
  Accessible surface: 573.218  Positive charged surface: 352.494  Negative charged surface: 220.724  Volume: 319.125
  Hydrophobic surface: 531.939  Hydrophilic surface: 41.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.