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PUBCHEM-ZINC06275599

 MMsINC code: MMs03653510
Type: Neutral
Formula: C19H16N4O
SMILES:   O(C)c1ccc(cc1)-c1c(-c2cccnc2)c(C#N)c(nc1C)N
InChI:   InChI=1/C19H16N4O/c1-12-17(13-5-7-15(24-2)8-6-13)18(14-4-3-9-22-11-14)16(10-20)19(21)23-12/h3-9,11H,1-2H3,(H2,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.364 g/mol  logS: -4.4682  SlogP: 3.5815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1172  Sterimol/B1: 2.31228  Sterimol/B2: 2.98471  Sterimol/B3: 4.01174
  Sterimol/B4: 9.79566  Sterimol/L: 14.9169 
 
 Surface and Volume Properties
  Accessible surface: 541.564  Positive charged surface: 381.437  Negative charged surface: 157.897  Volume: 310.125
  Hydrophobic surface: 379.826  Hydrophilic surface: 161.738
 
 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.