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PUBCHEM-ZINC06387622

 MMsINC code: MMs03700851
Type: Neutral
Formula: C19H16N4O
SMILES:   O(CC)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1cccnc1
InChI:   InChI=1/C19H16N4O/c1-2-24-15-7-5-13(6-8-15)16-10-18(14-4-3-9-22-12-14)23-19(21)17(16)11-20/h3-10,12H,2H2,1H3,(H2,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.364 g/mol  logS: -4.45082  SlogP: 3.66318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250526  Sterimol/B1: 2.79449  Sterimol/B2: 3.39095  Sterimol/B3: 4.11007
  Sterimol/B4: 7.39011  Sterimol/L: 17.5856 
 
 Surface and Volume Properties
  Accessible surface: 572.374  Positive charged surface: 368.697  Negative charged surface: 195.553  Volume: 309.5
  Hydrophobic surface: 392.385  Hydrophilic surface: 179.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.