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IBS-ZINC00086490

 MMsINC code: MMs01729666
Type: Neutral
Formula: C15H16N6O
SMILES:   Oc1ccccc1\C=N\n1c(nnc1-n1nc(cc1C)C)C
InChI:   InChI=1/C15H16N6O/c1-10-8-11(2)20(19-10)15-18-17-12(3)21(15)16-9-13-6-4-5-7-14(13)22/h4-9,22H,1-3H3/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.334 g/mol  logS: -2.8973  SlogP: 1.97686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107904  Sterimol/B1: 2.19664  Sterimol/B2: 3.5139  Sterimol/B3: 4.21717
  Sterimol/B4: 10.2933  Sterimol/L: 14.3019 
 
 Surface and Volume Properties
  Accessible surface: 548.445  Positive charged surface: 329.687  Negative charged surface: 218.757  Volume: 282.5
  Hydrophobic surface: 467.67  Hydrophilic surface: 80.775
 
 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.