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PUBCHEM-ZINC02002659

 MMsINC code: MMs02844467
Type: Neutral
Formula: C16H20N4O4
SMILES:   O(C)c1cc(cc(OC)c1C(OCC)=O)Cc1cnc(nc1N)N
InChI:   InChI=1/C16H20N4O4/c1-4-24-15(21)13-11(22-2)6-9(7-12(13)23-3)5-10-8-19-16(18)20-14(10)17/h6-8H,4-5H2,1-3H3,(H4,17,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.36 g/mol  logS: -3.25513  SlogP: 1.42567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225277  Sterimol/B1: 2.5589  Sterimol/B2: 5.80473  Sterimol/B3: 6.05957
  Sterimol/B4: 6.23492  Sterimol/L: 15.1566 
 
 Surface and Volume Properties
  Accessible surface: 597.786  Positive charged surface: 469.618  Negative charged surface: 128.169  Volume: 309
  Hydrophobic surface: 370.732  Hydrophilic surface: 227.054
 
 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.