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IBS-ZINC02267337

 MMsINC code: MMs01819215
Type: Neutral
Formula: C19H19N5O3
SMILES:   O(C)c1ccc(cc1COc1ccc(NC(=O)C)cc1)\C=N\n1ncnc1
InChI:   InChI=1/C19H19N5O3/c1-14(25)23-17-4-6-18(7-5-17)27-11-16-9-15(3-8-19(16)26-2)10-21-24-13-20-12-22-24/h3-10,12-13H,11H2,1-2H3,(H,23,25)/b21-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.393 g/mol  logS: -3.96264  SlogP: 2.9727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00677775  Sterimol/B1: 2.37201  Sterimol/B2: 2.76921  Sterimol/B3: 5.46159
  Sterimol/B4: 8.94965  Sterimol/L: 19.8764 
 
 Surface and Volume Properties
  Accessible surface: 666.693  Positive charged surface: 464.285  Negative charged surface: 202.409  Volume: 345.125
  Hydrophobic surface: 506.555  Hydrophilic surface: 160.138
 
 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


MMs01819216
IBS-ZINC02267337