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CHEMBLOCK-ZINC04694274

 MMsINC code: MMs00570145
Type: Neutral
Formula: C17H24N6O
SMILES:   O(CCN1CNC(NC1)=Nc1nc(c2cc(ccc2n1)CC)C)C
InChI:   InChI=1/C17H24N6O/c1-4-13-5-6-15-14(9-13)12(2)20-17(21-15)22-16-18-10-23(11-19-16)7-8-24-3/h5-6,9H,4,7-8,10-11H2,1-3H3,(H2,18,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.42 g/mol  logS: -3.77714  SlogP: 1.54429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428922  Sterimol/B1: 2.39172  Sterimol/B2: 2.43966  Sterimol/B3: 4.92722
  Sterimol/B4: 7.73693  Sterimol/L: 16.6075 
 
 Surface and Volume Properties
  Accessible surface: 610.338  Positive charged surface: 470.312  Negative charged surface: 134.848  Volume: 327.125
  Hydrophobic surface: 467.795  Hydrophilic surface: 142.543
 
 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.