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CHEMBLOCK-ZINC00050285

 MMsINC code: MMs00488697
Type: Neutral
Formula: C16H17N3O4
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=N\NC(=O)c1cccnc1
InChI:   InChI=1/C16H17N3O4/c1-21-13-7-11(8-14(22-2)15(13)23-3)9-18-19-16(20)12-5-4-6-17-10-12/h4-10H,1-3H3,(H,19,20)/b18-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.329 g/mol  logS: -2.43115  SlogP: 1.8713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125387  Sterimol/B1: 2.11722  Sterimol/B2: 2.49241  Sterimol/B3: 3.11205
  Sterimol/B4: 9.35595  Sterimol/L: 18.3179 
 
 Surface and Volume Properties
  Accessible surface: 593.631  Positive charged surface: 465.331  Negative charged surface: 128.3  Volume: 295.375
  Hydrophobic surface: 483.116  Hydrophilic surface: 110.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00488698
CHEMBLOCK-ZINC00050285