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IFLAB-ZINC04272789

 MMsINC code: MMs02033246
Type: Neutral
Formula: C17H20N6O2
SMILES:   O1CCN(CC1)c1nc(nc2n(ncc12)C)Nc1ccc(OC)cc1
InChI:   InChI=1/C17H20N6O2/c1-22-15-14(11-18-22)16(23-7-9-25-10-8-23)21-17(20-15)19-12-3-5-13(24-2)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.387 g/mol  logS: -4.03156  SlogP: 2.3113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385191  Sterimol/B1: 2.13278  Sterimol/B2: 2.3924  Sterimol/B3: 3.99026
  Sterimol/B4: 8.37854  Sterimol/L: 17.0209 
 
 Surface and Volume Properties
  Accessible surface: 590.283  Positive charged surface: 479.914  Negative charged surface: 105.621  Volume: 317.875
  Hydrophobic surface: 490.725  Hydrophilic surface: 99.558
 
 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.