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PUBCHEM-ZINC04267174

 MMsINC code: MMs03110017
Type: Neutral
Formula: C16H16N4O
SMILES:   o1nc(C)c(-c2ncnc(NCc3ccccc3)c2)c1C
InChI:   InChI=1/C16H16N4O/c1-11-16(12(2)21-20-11)14-8-15(19-10-18-14)17-9-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.331 g/mol  logS: -3.83167  SlogP: 3.62694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854363  Sterimol/B1: 2.41753  Sterimol/B2: 3.44026  Sterimol/B3: 4.02112
  Sterimol/B4: 7.38102  Sterimol/L: 15.7655 
 
 Surface and Volume Properties
  Accessible surface: 530.979  Positive charged surface: 319.725  Negative charged surface: 211.254  Volume: 277.125
  Hydrophobic surface: 417.188  Hydrophilic surface: 113.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.