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NCID-ZINC05741459

 MMsINC code: MMs02492827
Type: Neutral
Formula: C20H16N4O2
SMILES:   OC(=O)CN/C(=N/c1ccc(cc1)C#N)/Nc1cc2c(cc1)cccc2
InChI:   InChI=1/C20H16N4O2/c21-12-14-5-8-17(9-6-14)23-20(22-13-19(25)26)24-18-10-7-15-3-1-2-4-16(15)11-18/h1-11H,13H2,(H,25,26)(H2,22,23,24)

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Potential Energy
Epot(MMFF94)=72.5226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.374 g/mol  logS: -5.57147  SlogP: 3.48528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595914  Sterimol/B1: 3.37845  Sterimol/B2: 3.88982  Sterimol/B3: 4.51933
  Sterimol/B4: 7.7366  Sterimol/L: 17.3772 
 
 Surface and Volume Properties
  Accessible surface: 610.972  Positive charged surface: 335.668  Negative charged surface: 265.146  Volume: 327.375
  Hydrophobic surface: 412.573  Hydrophilic surface: 198.399
 
 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


MMs02492828
NCID-ZINC05741459