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ASINEX-ZINC00312522

 MMsINC code: MMs00116390
Type: Neutral
Formula: C15H16N6O
SMILES:   Oc1ccc(cc1)\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)16-9-13-4-6-14(22)7-5-13/h4-9,22H,1-3H3/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6625 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: 0.0810497  Sterimol/B1: 2.22052  Sterimol/B2: 3.3443  Sterimol/B3: 4.21447
  Sterimol/B4: 10.3183  Sterimol/L: 15.1053 
 
 Surface and Volume Properties
  Accessible surface: 557.799  Positive charged surface: 340.966  Negative charged surface: 216.833  Volume: 285.125
  Hydrophobic surface: 453.714  Hydrophilic surface: 104.085
 
 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.