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PUBCHEM-ZINC06274835

 MMsINC code: MMs03653345
Type: Neutral
Formula: C19H16N4O2
SMILES:   O(C)c1cc(cc(OC)c1)-c1cc(nc(N)c1C#N)-c1ncccc1
InChI:   InChI=1/C19H16N4O2/c1-24-13-7-12(8-14(9-13)25-2)15-10-18(17-5-3-4-6-22-17)23-19(21)16(15)11-20/h3-10H,1-2H3,(H2,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.363 g/mol  logS: -4.14279  SlogP: 3.28168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549658  Sterimol/B1: 2.08107  Sterimol/B2: 2.51139  Sterimol/B3: 4.95039
  Sterimol/B4: 8.50673  Sterimol/L: 16.3314 
 
 Surface and Volume Properties
  Accessible surface: 597.369  Positive charged surface: 414.834  Negative charged surface: 178.623  Volume: 316.875
  Hydrophobic surface: 424.986  Hydrophilic surface: 172.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.