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ASINEX-ZINC04944075

 MMsINC code: MMs00408656
Type: Neutral
Formula: C11H12N2O4
SMILES:   o1nc(C(O)=O)c(Cc2c(noc2C)C)c1C
InChI:   InChI=1/C11H12N2O4/c1-5-8(6(2)16-12-5)4-9-7(3)17-13-10(9)11(14)15/h4H2,1-3H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=71.7878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.227 g/mol  logS: -1.543  SlogP: 1.87683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115125  Sterimol/B1: 3.03681  Sterimol/B2: 3.12708  Sterimol/B3: 3.69815
  Sterimol/B4: 5.67909  Sterimol/L: 11.2988 
 
 Surface and Volume Properties
  Accessible surface: 397.612  Positive charged surface: 199.942  Negative charged surface: 197.671  Volume: 209.75
  Hydrophobic surface: 256.56  Hydrophilic surface: 141.052
 
 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


MMs00408657
ASINEX-ZINC04944075