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CHEMDIV-ZINC00426465

 MMsINC code: MMs00851594
Type: Neutral
Formula: C16H19N5O
SMILES:   OCC(Nc1ncnc2n(ncc12)-c1cc(ccc1)C)CC
InChI:   InChI=1/C16H19N5O/c1-3-12(9-22)20-15-14-8-19-21(16(14)18-10-17-15)13-6-4-5-11(2)7-13/h4-8,10,12,22H,3,9H2,1-2H3,(H,17,18,20)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.362 g/mol  logS: -3.96091  SlogP: 2.30672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588158  Sterimol/B1: 2.51929  Sterimol/B2: 3.44506  Sterimol/B3: 5.20858
  Sterimol/B4: 5.48432  Sterimol/L: 16.5321 
 
 Surface and Volume Properties
  Accessible surface: 547.581  Positive charged surface: 393.14  Negative charged surface: 149.301  Volume: 292.75
  Hydrophobic surface: 425.831  Hydrophilic surface: 121.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.