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CHEMBRIDGE-ZINC01748502

 MMsINC code: MMs00695416
Type: Ionized
Formula: C13H10N5O5-
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)/p-1/b14-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.253 g/mol  logS: -2.97  SlogP: -1.9143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255449  Sterimol/B1: 2.54818  Sterimol/B2: 3.46172  Sterimol/B3: 3.61833
  Sterimol/B4: 5.45724  Sterimol/L: 19.3279 
 
 Surface and Volume Properties
  Accessible surface: 536.681  Positive charged surface: 271.556  Negative charged surface: 265.125  Volume: 264.75
  Hydrophobic surface: 184.367  Hydrophilic surface: 352.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00695415
CHEMBRIDGE-ZINC01748502