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PUBCHEM-ZINC05889111

 MMsINC code: MMs03430749
Type: Neutral
Formula: C14H16N6O3
SMILES:   O(C)c1c(ccc(OC)c1OC)-c1[nH]c2nc(nc(N)c2n1)N
InChI:   InChI=1/C14H16N6O3/c1-21-7-5-4-6(9(22-2)10(7)23-3)12-17-8-11(15)18-14(16)20-13(8)19-12/h4-5H,1-3H3,(H5,15,16,17,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.321 g/mol  logS: -4.6635  SlogP: 1.2101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351089  Sterimol/B1: 2.29124  Sterimol/B2: 3.13715  Sterimol/B3: 3.41799
  Sterimol/B4: 6.79194  Sterimol/L: 16.5509 
 
 Surface and Volume Properties
  Accessible surface: 548.445  Positive charged surface: 451.943  Negative charged surface: 96.5019  Volume: 282.375
  Hydrophobic surface: 324.312  Hydrophilic surface: 224.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.