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PUBCHEM-ZINC01293060

 MMsINC code: MMs02795973
Type: Neutral
Formula: C21H16N4O2
SMILES:   OC(=O)c1c2c(ncnc2Nc2ccc(Nc3ccccc3)cc2)ccc1
InChI:   InChI=1/C21H16N4O2/c26-21(27)17-7-4-8-18-19(17)20(23-13-22-18)25-16-11-9-15(10-12-16)24-14-5-2-1-3-6-14/h1-13,24H,(H,26,27)(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.385 g/mol  logS: -5.65572  SlogP: 4.8152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221489  Sterimol/B1: 2.9014  Sterimol/B2: 2.94548  Sterimol/B3: 3.23856
  Sterimol/B4: 6.55869  Sterimol/L: 18.0762 
 
 Surface and Volume Properties
  Accessible surface: 603.031  Positive charged surface: 345.06  Negative charged surface: 252.402  Volume: 329.875
  Hydrophobic surface: 445.482  Hydrophilic surface: 157.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02795974
PUBCHEM-ZINC01293060