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PUBCHEM-ZINC00260574

 MMsINC code: MMs02647249
Type: Ionized
Formula: C15H10N3O5-
SMILES:   O=C(N\N=C\c1ccc(cc1)C(=O)[O-])c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H11N3O5/c19-14(12-2-1-3-13(8-12)18(22)23)17-16-9-10-4-6-11(7-5-10)15(20)21/h1-9H,(H,17,19)(H,20,21)/p-1/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.261 g/mol  logS: -4.55823  SlogP: 0.7222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125738  Sterimol/B1: 2.20042  Sterimol/B2: 2.51526  Sterimol/B3: 3.45466
  Sterimol/B4: 5.9644  Sterimol/L: 19.2276 
 
 Surface and Volume Properties
  Accessible surface: 544.285  Positive charged surface: 228.905  Negative charged surface: 315.38  Volume: 269.875
  Hydrophobic surface: 291.553  Hydrophilic surface: 252.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02647248
PUBCHEM-ZINC00260574