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ENAMINE-ZINC05695140

 MMsINC code: MMs01634620
Type: Tautomer
Formula: C16H16N4O3
SMILES:   O(C)c1cc(cc(OC)c1O)\C=N\Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H16N4O3/c1-22-13-7-10(8-14(23-2)15(13)21)9-17-20-16-18-11-5-3-4-6-12(11)19-16/h3-9,21H,1-2H3,(H2,18,19,20)/b17-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.329 g/mol  logS: -3.76716  SlogP: 2.7317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00505176  Sterimol/B1: 2.04752  Sterimol/B2: 2.38298  Sterimol/B3: 2.40653
  Sterimol/B4: 8.28264  Sterimol/L: 17.9904 
 
 Surface and Volume Properties
  Accessible surface: 584.709  Positive charged surface: 418.723  Negative charged surface: 165.986  Volume: 292.25
  Hydrophobic surface: 414.172  Hydrophilic surface: 170.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs01634619
ENAMINE-ZINC05695140