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PEAKDALE-ZINC01503317

 MMsINC code: MMs02613151
Type: Neutral
Formula: C13H12N2O3
SMILES:   O(c1ccccc1C(O)=O)c1nc(nc(c1)C)C
InChI:   InChI=1/C13H12N2O3/c1-8-7-12(15-9(2)14-8)18-11-6-4-3-5-10(11)13(16)17/h3-7H,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.25 g/mol  logS: -2.65679  SlogP: 2.58394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240316  Sterimol/B1: 3.35251  Sterimol/B2: 3.6139  Sterimol/B3: 4.80997
  Sterimol/B4: 5.47613  Sterimol/L: 13.1827 
 
 Surface and Volume Properties
  Accessible surface: 463.324  Positive charged surface: 286.531  Negative charged surface: 176.793  Volume: 228.875
  Hydrophobic surface: 364.051  Hydrophilic surface: 99.273
 
 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


MMs02613152
PEAKDALE-ZINC01503317