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ENAMINE-ZINC01648998

 MMsINC code: MMs01243139
Type: Tautomer
Formula: C8H8N2O3
SMILES:   OC(=O)c1cc(NC(=O)N)ccc1
InChI:   InChI=1/C8H8N2O3/c9-8(13)10-6-3-1-2-5(4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.163 g/mol  logS: -1.50358  SlogP: 0.8754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149372  Sterimol/B1: 2.41026  Sterimol/B2: 2.4779  Sterimol/B3: 2.50235
  Sterimol/B4: 6.40276  Sterimol/L: 11.5434 
 
 Surface and Volume Properties
  Accessible surface: 358.767  Positive charged surface: 213.653  Negative charged surface: 145.115  Volume: 157.25
  Hydrophobic surface: 135.542  Hydrophilic surface: 223.225
 
 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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Parent related molecule:


MMs01243138
ENAMINE-ZINC01648998