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CHEMBRIDGE-ZINC05028032

 MMsINC code: MMs00828993
Type: Neutral
Formula: C21H16N4O2
SMILES:   OC(=O)Cn1cc(c2c1cccc2)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C21H16N4O2/c1-13-6-7-17-18(8-13)24-21(23-17)14(10-22)9-15-11-25(12-20(26)27)19-5-3-2-4-16(15)19/h2-9,11H,12H2,1H3,(H,23,24)(H,26,27)/b14-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.385 g/mol  logS: -4.92431  SlogP: 4.2412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19192  Sterimol/B1: 2.84271  Sterimol/B2: 2.96179  Sterimol/B3: 6.00011
  Sterimol/B4: 10.2206  Sterimol/L: 13.9007 
 
 Surface and Volume Properties
  Accessible surface: 602.851  Positive charged surface: 330.133  Negative charged surface: 267.803  Volume: 336.625
  Hydrophobic surface: 408.822  Hydrophilic surface: 194.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00828994
CHEMBRIDGE-ZINC05028032