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ENAMINE-ZINC05070835

 MMsINC code: MMs01582537
Type: Tautomer
Formula: C17H18N4O3
SMILES:   O(C)c1cc(OC)c(OC)cc1\C=N\Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C17H18N4O3/c1-22-14-9-16(24-3)15(23-2)8-11(14)10-18-21-17-19-12-6-4-5-7-13(12)20-17/h4-10H,1-3H3,(H2,19,20,21)/b18-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.356 g/mol  logS: -4.17949  SlogP: 3.0347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00570914  Sterimol/B1: 1.969  Sterimol/B2: 2.3818  Sterimol/B3: 2.38309
  Sterimol/B4: 7.56542  Sterimol/L: 17.78 
 
 Surface and Volume Properties
  Accessible surface: 596.804  Positive charged surface: 461.709  Negative charged surface: 135.095  Volume: 310
  Hydrophobic surface: 475.475  Hydrophilic surface: 121.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01582536
ENAMINE-ZINC05070835