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ENAMINE-ZINC00136262

 MMsINC code: MMs01225103
Type: Neutral
Formula: C8H7N2O3-
SMILES:   O=C([O-])c1ccc(NC(=O)N)cc1
InChI:   InChI=1/C8H8N2O3/c9-8(13)10-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.23172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.155 g/mol  logS: -1.76403  SlogP: -0.4593  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.05601e-08  Sterimol/B1: 2.09701  Sterimol/B2: 2.09785  Sterimol/B3: 2.60966
  Sterimol/B4: 4.87223  Sterimol/L: 12.5817 
 
 Surface and Volume Properties
  Accessible surface: 357.139  Positive charged surface: 181.04  Negative charged surface: 176.099  Volume: 158.25
  Hydrophobic surface: 140.75  Hydrophilic surface: 216.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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


MMs01225104
ENAMINE-ZINC00136262