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ASINEX-ZINC00285296

 MMsINC code: MMs00108680
Type: Neutral
Formula: C8H8N2O3
SMILES:   OC(=O)c1ccc(cc1)C(=O)NN
InChI:   InChI=1/C8H8N2O3/c9-10-7(11)5-1-3-6(4-2-5)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)=62.6011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.163 g/mol  logS: -1.58633  SlogP: -0.0117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00282837  Sterimol/B1: 2.10717  Sterimol/B2: 2.14404  Sterimol/B3: 2.47592
  Sterimol/B4: 5.03767  Sterimol/L: 12.6739 
 
 Surface and Volume Properties
  Accessible surface: 354.458  Positive charged surface: 197.479  Negative charged surface: 156.979  Volume: 158.375
  Hydrophobic surface: 134.3  Hydrophilic surface: 220.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00108681
ASINEX-ZINC00285296