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IFLAB-ZINC05250364

MMsINC code: MMs02081994

Type: Neutral
Formula: C17H14N6O
SMILES:   O(c1ccccc1Nc1ncnc2n(nnc12)C)c1ccccc1
InChI:   InChI=1/C17H14N6O/c1-23-17-15(21-22-23)16(18-11-19-17)20-13-9-5-6-10-14(13)24-12-7-3-2-4-8-12/h2-11H,1H3,(H,18,19,20)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.34 g/mol  logS: -4.43232  SlogP: 3.6534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045575  Sterimol/B1: 2.83703  Sterimol/B2: 3.56262  Sterimol/B3: 3.65562
  Sterimol/B4: 7.3197  Sterimol/L: 17.072 
 
 Surface and Volume Properties
  Accessible surface: 562.112  Positive charged surface: 358.035  Negative charged surface: 204.077  Volume: 293
  Hydrophobic surface: 437.213  Hydrophilic surface: 124.899
 
 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.