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ASINEX-ZINC01921678

 MMsINC code: MMs00259987
Type: Neutral
Formula: C13H13N3O3
SMILES:   Oc1cc(Nc2nc(cc(n2)C)C)ccc1C(O)=O
InChI:   InChI=1/C13H13N3O3/c1-7-5-8(2)15-13(14-7)16-9-3-4-10(12(18)19)11(17)6-9/h3-6,17H,1-2H3,(H,18,19)(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.265 g/mol  logS: -2.74403  SlogP: 2.24084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297582  Sterimol/B1: 2.0389  Sterimol/B2: 2.17016  Sterimol/B3: 3.38731
  Sterimol/B4: 6.96741  Sterimol/L: 14.7621 
 
 Surface and Volume Properties
  Accessible surface: 481.15  Positive charged surface: 310.824  Negative charged surface: 170.326  Volume: 237.375
  Hydrophobic surface: 301.674  Hydrophilic surface: 179.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00259988
ASINEX-ZINC01921678