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ACROSORGANICS-ZINC01669683

 MMsINC code: MMs00010484
Type: Neutral
Formula: C8H8N2O3
SMILES:   OC(=O)C(=O)Nc1ccc(N)cc1
InChI:   InChI=1/C8H8N2O3/c9-5-1-3-6(4-2-5)10-7(11)8(12)13/h1-4H,9H2,(H,10,11)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.163 g/mol  logS: -1.30369  SlogP: 0.2919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129002  Sterimol/B1: 2.18139  Sterimol/B2: 2.50137  Sterimol/B3: 2.72214
  Sterimol/B4: 5.1137  Sterimol/L: 12.8886 
 
 Surface and Volume Properties
  Accessible surface: 367.45  Positive charged surface: 212.535  Negative charged surface: 154.915  Volume: 157.5
  Hydrophobic surface: 149.591  Hydrophilic surface: 217.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00010485
ACROSORGANICS-ZINC01669683