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IBS-ZINC02421716

 MMsINC code: MMs01858686
Type: Neutral
Formula: C20H16N6O
SMILES:   Oc1cc(ccc1)-c1nc-2n(n1)C=Nc1n(ncc1-2)-c1ccc(cc1C)C
InChI:   InChI=1/C20H16N6O/c1-12-6-7-17(13(2)8-12)26-19-16(10-22-26)20-23-18(24-25(20)11-21-19)14-4-3-5-15(27)9-14/h3-11,27H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.389 g/mol  logS: -6.54304  SlogP: 3.64174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195011  Sterimol/B1: 3.00126  Sterimol/B2: 3.13064  Sterimol/B3: 3.32595
  Sterimol/B4: 5.7458  Sterimol/L: 19.9594 
 
 Surface and Volume Properties
  Accessible surface: 616.878  Positive charged surface: 377.812  Negative charged surface: 239.065  Volume: 334.375
  Hydrophobic surface: 487.98  Hydrophilic surface: 128.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.