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IBS-ZINC02205354

 MMsINC code: MMs01802239
Type: Neutral
Formula: C16H20N4O2
SMILES:   O(CC)c1cc2c3ncnc(NCCCOC)c3[nH]c2cc1
InChI:   InChI=1/C16H20N4O2/c1-3-22-11-5-6-13-12(9-11)14-15(20-13)16(19-10-18-14)17-7-4-8-21-2/h5-6,9-10,20H,3-4,7-8H2,1-2H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -3.22284  SlogP: 2.9582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00802097  Sterimol/B1: 2.37595  Sterimol/B2: 2.3762  Sterimol/B3: 4.18582
  Sterimol/B4: 5.64501  Sterimol/L: 21.0881 
 
 Surface and Volume Properties
  Accessible surface: 591.548  Positive charged surface: 453.058  Negative charged surface: 132.549  Volume: 295.75
  Hydrophobic surface: 448.033  Hydrophilic surface: 143.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.