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APOLLO-ZINC00158477

 MMsINC code: MMs00044923
Type: Neutral
Formula: C12H12N2O3
SMILES:   O(C)c1ccc(-n2ncc(C(O)=O)c2C)cc1
InChI:   InChI=1/C12H12N2O3/c1-8-11(12(15)16)7-13-14(8)9-3-5-10(17-2)6-4-9/h3-7H,1-2H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=60.9334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -1.87196  SlogP: 1.88752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320991  Sterimol/B1: 2.15666  Sterimol/B2: 2.25445  Sterimol/B3: 3.37651
  Sterimol/B4: 5.72479  Sterimol/L: 15.5665 
 
 Surface and Volume Properties
  Accessible surface: 440.233  Positive charged surface: 286.905  Negative charged surface: 153.328  Volume: 216.5
  Hydrophobic surface: 317.395  Hydrophilic surface: 122.838
 
 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


MMs00044924
APOLLO-ZINC00158477