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MAYBRIDGE-ZINC00967506

 MMsINC code: MMs02147730
Type: Neutral
Formula: C7H6N2O3
SMILES:   OC(=O)c1cccnc1C(=O)N
InChI:   InChI=1/C7H6N2O3/c8-6(10)5-4(7(11)12)2-1-3-9-5/h1-3H,(H2,8,10)(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.136 g/mol  logS: -0.50118  SlogP: -0.1213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794529  Sterimol/B1: 2.62819  Sterimol/B2: 3.36423  Sterimol/B3: 3.61039
  Sterimol/B4: 5.4445  Sterimol/L: 9.7334 
 
 Surface and Volume Properties
  Accessible surface: 329.772  Positive charged surface: 205.869  Negative charged surface: 123.903  Volume: 140.625
  Hydrophobic surface: 127.197  Hydrophilic surface: 202.575
 
 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


MMs02147731
MAYBRIDGE-ZINC00967506