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IBS-ZINC04832157

 MMsINC code: MMs01899396
Type: Neutral
Formula: C12H14N6O
SMILES:   O(C)c1ccc(cc1)\C=N\Nc1nc(nc(n1)N)C
InChI:   InChI=1/C12H14N6O/c1-8-15-11(13)17-12(16-8)18-14-7-9-3-5-10(19-2)6-4-9/h3-7H,1-2H3,(H3,13,15,16,17,18)/b14-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.70933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.285 g/mol  logS: -3.03926  SlogP: 1.21682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00513278  Sterimol/B1: 2.37621  Sterimol/B2: 2.51194  Sterimol/B3: 4.05517
  Sterimol/B4: 5.5901  Sterimol/L: 17.1688 
 
 Surface and Volume Properties
  Accessible surface: 517.445  Positive charged surface: 368.155  Negative charged surface: 149.29  Volume: 245
  Hydrophobic surface: 323.397  Hydrophilic surface: 194.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.