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NCID-ZINC05741457

 MMsINC code: MMs02492825
Type: Neutral
Formula: C20H16N4O2
SMILES:   OC(=O)CN/C(=N/c1ccc(cc1)C#N)/Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C20H16N4O2/c21-12-14-8-10-16(11-9-14)23-20(22-13-19(25)26)24-18-7-3-5-15-4-1-2-6-17(15)18/h1-11H,13H2,(H,25,26)(H2,22,23,24)

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Potential Energy
Epot(MMFF94)=81.7017 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: 0.0638225  Sterimol/B1: 3.20465  Sterimol/B2: 3.97358  Sterimol/B3: 5.24026
  Sterimol/B4: 6.7031  Sterimol/L: 17.6389 
 
 Surface and Volume Properties
  Accessible surface: 604.532  Positive charged surface: 329.864  Negative charged surface: 263.138  Volume: 324.75
  Hydrophobic surface: 411.061  Hydrophilic surface: 193.471
 
 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


MMs02492826
NCID-ZINC05741457