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PUBCHEM-ZINC06420903

 MMsINC code: MMs03722988
Type: Neutral
Formula: C19H18N6O
SMILES:   Oc1nc(nc(c1)C)N=N\C(=N/Nc1ccccc1C)\c1ccccc1
InChI:   InChI=1/C19H18N6O/c1-13-8-6-7-11-16(13)22-23-18(15-9-4-3-5-10-15)24-25-19-20-14(2)12-17(26)21-19/h3-12,22H,1-2H3,(H,20,21,26)/b23-18-,25-24-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.394 g/mol  logS: -5.15272  SlogP: 4.35664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230594  Sterimol/B1: 2.09537  Sterimol/B2: 3.68419  Sterimol/B3: 6.39418
  Sterimol/B4: 7.15985  Sterimol/L: 14.6643 
 
 Surface and Volume Properties
  Accessible surface: 582.411  Positive charged surface: 323.816  Negative charged surface: 258.595  Volume: 333
  Hydrophobic surface: 496.66  Hydrophilic surface: 85.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.