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NCID-ZINC04896626

 MMsINC code: MMs02413683
Type: Neutral
Formula: C13H9N3O4
SMILES:   O=C1NC(=O)Nc2nc3c(cccc3)c(c12)C(OC)=O
InChI:   InChI=1/C13H9N3O4/c1-20-12(18)8-6-4-2-3-5-7(6)14-10-9(8)11(17)16-13(19)15-10/h2-5H,1H3,(H2,14,15,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.232 g/mol  logS: -3.21943  SlogP: 1.2967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304668  Sterimol/B1: 2.01904  Sterimol/B2: 2.43488  Sterimol/B3: 3.69097
  Sterimol/B4: 9.05392  Sterimol/L: 12.2788 
 
 Surface and Volume Properties
  Accessible surface: 448.067  Positive charged surface: 269.69  Negative charged surface: 173.48  Volume: 226.5
  Hydrophobic surface: 242.99  Hydrophilic surface: 205.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.