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CHEMBLOCK-ZINC04593409

 MMsINC code: MMs00559908
Type: Neutral
Formula: C16H19N5O
SMILES:   O(Cc1cc(cc(c1)C)C)CCn1c2ncnc(N)c2nc1
InChI:   InChI=1/C16H19N5O/c1-11-5-12(2)7-13(6-11)8-22-4-3-21-10-20-14-15(17)18-9-19-16(14)21/h5-7,9-10H,3-4,8H2,1-2H3,(H2,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.362 g/mol  logS: -4.25647  SlogP: 2.77494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259591  Sterimol/B1: 2.33489  Sterimol/B2: 2.95639  Sterimol/B3: 3.35138
  Sterimol/B4: 7.1811  Sterimol/L: 17.617 
 
 Surface and Volume Properties
  Accessible surface: 587.664  Positive charged surface: 434.268  Negative charged surface: 153.395  Volume: 292.375
  Hydrophobic surface: 418.62  Hydrophilic surface: 169.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.