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ASINEX-ZINC04595707

 MMsINC code: MMs00354651
Type: Neutral
Formula: C15H14N6O
SMILES:   Oc1ccc(cc1)\C=N\Nc1ncnc(-n2ncc(c2)C)c1
InChI:   InChI=1/C15H14N6O/c1-11-7-19-21(9-11)15-6-14(16-10-17-15)20-18-8-12-2-4-13(22)5-3-12/h2-10,22H,1H3,(H,16,17,20)/b18-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.318 g/mol  logS: -2.48472  SlogP: 2.12232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00231407  Sterimol/B1: 2.10738  Sterimol/B2: 2.51061  Sterimol/B3: 4.23495
  Sterimol/B4: 4.41974  Sterimol/L: 19.7712 
 
 Surface and Volume Properties
  Accessible surface: 568.703  Positive charged surface: 379.674  Negative charged surface: 189.029  Volume: 279.75
  Hydrophobic surface: 371.359  Hydrophilic surface: 197.344
 
 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.