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ASINEX-ZINC03363294

 MMsINC code: MMs00288616
Type: Neutral
Formula: C13H14N2O3
SMILES:   o1nc(nc1CCCC(O)=O)-c1ccc(cc1)C
InChI:   InChI=1/C13H14N2O3/c1-9-5-7-10(8-6-9)13-14-11(18-15-13)3-2-4-12(16)17/h5-8H,2-4H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -3.77221  SlogP: 2.45229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038376  Sterimol/B1: 2.77395  Sterimol/B2: 3.38083  Sterimol/B3: 3.57271
  Sterimol/B4: 4.94044  Sterimol/L: 17.0996 
 
 Surface and Volume Properties
  Accessible surface: 491.554  Positive charged surface: 294.429  Negative charged surface: 197.126  Volume: 233.75
  Hydrophobic surface: 344.343  Hydrophilic surface: 147.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00288617
ASINEX-ZINC03363294