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TYGER-ZINC04514237

 MMsINC code: MMs03950849
Type: Neutral
Formula: C12H12N4O2
SMILES:   O\N=C(/N)\c1cc2c(cc1/C(=N\O)/N)cccc2
InChI:   InChI=1/C12H12N4O2/c13-11(15-17)9-5-7-3-1-2-4-8(7)6-10(9)12(14)16-18/h1-6,17-18H,(H2,13,15)(H2,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.254 g/mol  logS: -3.39744  SlogP: 1.0288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670577  Sterimol/B1: 2.95669  Sterimol/B2: 3.79266  Sterimol/B3: 4.25504
  Sterimol/B4: 5.0991  Sterimol/L: 13.0481 
 
 Surface and Volume Properties
  Accessible surface: 445.627  Positive charged surface: 265.686  Negative charged surface: 169.092  Volume: 222
  Hydrophobic surface: 210.273  Hydrophilic surface: 235.354
 
 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: no related molecules available.