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CHEMBRIDGE-ZINC01748502

 MMsINC code: MMs00695415
Type: Neutral
Formula: C13H11N5O5
SMILES:   O=C1NC(=O)NN=C1CC(=O)N\N=C\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C13H11N5O5/c19-10(5-9-11(20)15-13(23)18-16-9)17-14-6-7-1-3-8(4-2-7)12(21)22/h1-4,6H,5H2,(H,17,19)(H,21,22)(H2,15,18,20,23)/b14-6+

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Potential Energy
Epot(MMFF94)=80.1535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.261 g/mol  logS: -2.70955  SlogP: -0.5796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00201658  Sterimol/B1: 2.37413  Sterimol/B2: 2.37597  Sterimol/B3: 2.56266
  Sterimol/B4: 5.89788  Sterimol/L: 18.3734 
 
 Surface and Volume Properties
  Accessible surface: 537.919  Positive charged surface: 311.361  Negative charged surface: 226.558  Volume: 264
  Hydrophobic surface: 187.302  Hydrophilic surface: 350.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs00695416
CHEMBRIDGE-ZINC01748502