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PUBCHEM-ZINC05889093

 MMsINC code: MMs03430737
Type: Neutral
Formula: C13H14N6O2
SMILES:   O(C)c1ccc(OC)cc1-c1[nH]c2nc(nc(N)c2n1)N
InChI:   InChI=1/C13H14N6O2/c1-20-6-3-4-8(21-2)7(5-6)11-16-9-10(14)17-13(15)19-12(9)18-11/h3-5H,1-2H3,(H5,14,15,16,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.295 g/mol  logS: -4.61312  SlogP: 1.2015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00643891  Sterimol/B1: 2.37449  Sterimol/B2: 2.37696  Sterimol/B3: 2.45151
  Sterimol/B4: 7.85989  Sterimol/L: 15.4957 
 
 Surface and Volume Properties
  Accessible surface: 516.642  Positive charged surface: 410.922  Negative charged surface: 105.721  Volume: 255.75
  Hydrophobic surface: 289.947  Hydrophilic surface: 226.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.