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ASINEX-ZINC04595723

 MMsINC code: MMs00354666
Type: Neutral
Formula: C16H16N6O2
SMILES:   O(C)c1cccc(\C=N\Nc2ncnc(-n3ncc(c3)C)c2)c1O
InChI:   InChI=1/C16H16N6O2/c1-11-7-20-22(9-11)15-6-14(17-10-18-15)21-19-8-12-4-3-5-13(24-2)16(12)23/h3-10,23H,1-2H3,(H,17,18,21)/b19-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.344 g/mol  logS: -2.5351  SlogP: 2.13092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00342056  Sterimol/B1: 2.42144  Sterimol/B2: 2.5114  Sterimol/B3: 4.16668
  Sterimol/B4: 5.3223  Sterimol/L: 19.427 
 
 Surface and Volume Properties
  Accessible surface: 600.863  Positive charged surface: 439.689  Negative charged surface: 161.174  Volume: 303.125
  Hydrophobic surface: 421.984  Hydrophilic surface: 178.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.