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ASINEX-ZINC05000138

 MMsINC code: MMs00429150
Type: Neutral
Formula: C12H12N2O3
SMILES:   Oc1n(nc(C)c1C)-c1cc(ccc1)C(O)=O
InChI:   InChI=1/C12H12N2O3/c1-7-8(2)13-14(11(7)15)10-5-3-4-9(6-10)12(16)17/h3-6,15H,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -1.93136  SlogP: 1.89294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398784  Sterimol/B1: 2.53862  Sterimol/B2: 3.45079  Sterimol/B3: 3.46859
  Sterimol/B4: 5.42667  Sterimol/L: 13.6218 
 
 Surface and Volume Properties
  Accessible surface: 446.784  Positive charged surface: 258.374  Negative charged surface: 188.41  Volume: 217
  Hydrophobic surface: 300.291  Hydrophilic surface: 146.493
 
 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


MMs00429151
ASINEX-ZINC05000138