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PUBCHEM-ZINC02002654

 MMsINC code: MMs02844463
Type: Neutral
Formula: C16H22N4O3
SMILES:   O(C)c1cc(cc(OC)c1C(O)(C)C)Cc1cnc(nc1N)N
InChI:   InChI=1/C16H22N4O3/c1-16(2,21)13-11(22-3)6-9(7-12(13)23-4)5-10-8-19-15(18)20-14(10)17/h6-8,21H,5H2,1-4H3,(H4,17,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.377 g/mol  logS: -2.97163  SlogP: 1.78787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163922  Sterimol/B1: 2.01959  Sterimol/B2: 5.82056  Sterimol/B3: 5.97019
  Sterimol/B4: 6.04985  Sterimol/L: 14.4801 
 
 Surface and Volume Properties
  Accessible surface: 556.371  Positive charged surface: 451.927  Negative charged surface: 104.444  Volume: 304.625
  Hydrophobic surface: 330.454  Hydrophilic surface: 225.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.