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PUBCHEM-ZINC05638184

MMsINC code: MMs03331664

Type: Neutral
Formula: C16H20N4O2
SMILES:   O(C(=O)c1c(C)c([nH]c1C)/C(=N\Nc1ncccc1)/C)CC
InChI:   InChI=1/C16H20N4O2/c1-5-22-16(21)14-10(2)15(18-11(14)3)12(4)19-20-13-8-6-7-9-17-13/h6-9,18H,5H2,1-4H3,(H,17,20)/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.1515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -2.14513  SlogP: 3.03934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321805  Sterimol/B1: 2.12194  Sterimol/B2: 2.38941  Sterimol/B3: 4.80846
  Sterimol/B4: 7.68929  Sterimol/L: 16.8336 
 
 Surface and Volume Properties
  Accessible surface: 591.197  Positive charged surface: 389.175  Negative charged surface: 202.022  Volume: 301.25
  Hydrophobic surface: 471.174  Hydrophilic surface: 120.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.