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PUBCHEM-ZINC05888708

 MMsINC code: MMs03430521
Type: Neutral
Formula: C17H20N6O3
SMILES:   O(C)c1c(OC)cc(cc1OC)CCc1nc2c(nc(nc2N)N)nc1
InChI:   InChI=1/C17H20N6O3/c1-24-11-6-9(7-12(25-2)14(11)26-3)4-5-10-8-20-16-13(21-10)15(18)22-17(19)23-16/h6-8H,4-5H2,1-3H3,(H4,18,19,20,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.386 g/mol  logS: -3.34722  SlogP: 1.39514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183953  Sterimol/B1: 2.24507  Sterimol/B2: 2.66453  Sterimol/B3: 2.84618
  Sterimol/B4: 9.51885  Sterimol/L: 19.0882 
 
 Surface and Volume Properties
  Accessible surface: 632.367  Positive charged surface: 516.573  Negative charged surface: 115.794  Volume: 327.375
  Hydrophobic surface: 388.019  Hydrophilic surface: 244.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.