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PUBCHEM-ZINC06694448

 MMsINC code: MMs03842545
Type: Neutral
Formula: C15H16N6O
SMILES:   O=C1NC(=Cn2c1c(nc2)N/C(=N\C)/Nc1ccccc1)C
InChI:   InChI=1/C15H16N6O/c1-10-8-21-9-17-13(12(21)14(22)18-10)20-15(16-2)19-11-6-4-3-5-7-11/h3-9H,1-2H3,(H,18,22)(H2,16,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.334 g/mol  logS: -2.94968  SlogP: 1.9546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295176  Sterimol/B1: 2.63133  Sterimol/B2: 3.20402  Sterimol/B3: 4.49989
  Sterimol/B4: 7.32539  Sterimol/L: 14.7904 
 
 Surface and Volume Properties
  Accessible surface: 530.279  Positive charged surface: 367.825  Negative charged surface: 162.454  Volume: 279
  Hydrophobic surface: 425.376  Hydrophilic surface: 104.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.