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CHEMBRIDGE-ZINC00469180

 MMsINC code: MMs00626121
Type: Neutral
Formula: C17H18N6O2
SMILES:   O(CCc1ccccc1)c1ccc(cc1OC)\C=N\n1nnnc1N
InChI:   InChI=1/C17H18N6O2/c1-24-16-11-14(12-19-23-17(18)20-21-22-23)7-8-15(16)25-10-9-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3,(H2,18,20,22)/b19-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.371 g/mol  logS: -3.48936  SlogP: 1.76757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329804  Sterimol/B1: 2.47987  Sterimol/B2: 3.61781  Sterimol/B3: 3.61854
  Sterimol/B4: 10.4693  Sterimol/L: 18.464 
 
 Surface and Volume Properties
  Accessible surface: 632.165  Positive charged surface: 389.529  Negative charged surface: 209.942  Volume: 318
  Hydrophobic surface: 463.916  Hydrophilic surface: 168.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.