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PUBCHEM-ZINC06224793

 MMsINC code: MMs03619824
Type: Ionized
Formula: C13H8N3O6-
SMILES:   O=C1NC(=O)NC(\C=C\c2cc(ccc2)C(=O)[O-])=C1[N+](=O)[O-]
InChI:   InChI=1/C13H9N3O6/c17-11-10(16(21)22)9(14-13(20)15-11)5-4-7-2-1-3-8(6-7)12(18)19/h1-6H,(H,18,19)(H2,14,15,17,20)/p-1/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.222 g/mol  logS: -4.04168  SlogP: -0.609  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0876342  Sterimol/B1: 2.13225  Sterimol/B2: 3.49518  Sterimol/B3: 5.49069
  Sterimol/B4: 5.61296  Sterimol/L: 15.1331 
 
 Surface and Volume Properties
  Accessible surface: 501.987  Positive charged surface: 197.808  Negative charged surface: 304.179  Volume: 243.375
  Hydrophobic surface: 181.258  Hydrophilic surface: 320.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03619823
PUBCHEM-ZINC06224793