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CHEMDIV-ZINC06750303

MMsINC code: MMs01013088

Type: Neutral
Formula: C11H8N2O4
SMILES:   o1nc(C(O)=O)c(N)c1C(=O)c1ccccc1
InChI:   InChI=1/C11H8N2O4/c12-7-8(11(15)16)13-17-10(7)9(14)6-4-2-1-3-5-6/h1-5H,12H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=77.6591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.195 g/mol  logS: -2.10016  SlogP: 1.186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000655582  Sterimol/B1: 2.12845  Sterimol/B2: 2.23944  Sterimol/B3: 3.33049
  Sterimol/B4: 4.89658  Sterimol/L: 13.8886 
 
 Surface and Volume Properties
  Accessible surface: 419.834  Positive charged surface: 223.062  Negative charged surface: 196.772  Volume: 197.375
  Hydrophobic surface: 205.87  Hydrophilic surface: 213.964
 
 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


MMs01013089
CHEMDIV-ZINC06750303