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TYGER-ZINC04514234

 MMsINC code: MMs03950848
Type: Neutral
Formula: C16H20N4O2
SMILES:   O\N=C(\N)/c1cc2cc(ccc2cc1/C(=N/O)/N)C(C)(C)C
InChI:   InChI=1/C16H20N4O2/c1-16(2,3)11-5-4-9-7-12(14(17)19-21)13(15(18)20-22)8-10(9)6-11/h4-8,21-22H,1-3H3,(H2,17,19)(H2,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -5.41702  SlogP: 2.3263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615483  Sterimol/B1: 3.40826  Sterimol/B2: 3.7657  Sterimol/B3: 3.7985
  Sterimol/B4: 5.73524  Sterimol/L: 15.2501 
 
 Surface and Volume Properties
  Accessible surface: 535.888  Positive charged surface: 345.439  Negative charged surface: 178.509  Volume: 290.375
  Hydrophobic surface: 254.368  Hydrophilic surface: 281.52
 
 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.