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ASINEX-ZINC06678540

 MMsINC code: MMs00442736
Type: Neutral
Formula: C13H14N2O3
SMILES:   Oc1n(nc(C)c1CC(O)=O)-c1ccccc1C
InChI:   InChI=1/C13H14N2O3/c1-8-5-3-4-6-11(8)15-13(18)10(7-12(16)17)9(2)14-15/h3-6,18H,7H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -1.99283  SlogP: 1.82181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126142  Sterimol/B1: 2.27331  Sterimol/B2: 2.57103  Sterimol/B3: 4.44633
  Sterimol/B4: 5.92484  Sterimol/L: 13.6894 
 
 Surface and Volume Properties
  Accessible surface: 462.037  Positive charged surface: 276.078  Negative charged surface: 185.959  Volume: 234.25
  Hydrophobic surface: 332.565  Hydrophilic surface: 129.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00442737
ASINEX-ZINC06678540