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PUBCHEM-ZINC06423705

MMsINC code: MMs03723355

Type: Neutral
Formula: C13H9N3O4
SMILES:   O=C1NC(=O)N=C2N(c3c(cccc3)C(=C12)C(O)=O)C
InChI:   InChI=1/C13H9N3O4/c1-16-7-5-3-2-4-6(7)8(12(18)19)9-10(16)14-13(20)15-11(9)17/h2-5H,1H3,(H,18,19)(H,15,17,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=19.4381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.232 g/mol  logS: -2.98367  SlogP: 0.6229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265922  Sterimol/B1: 2.00056  Sterimol/B2: 2.66121  Sterimol/B3: 3.04269
  Sterimol/B4: 8.66229  Sterimol/L: 12.1679 
 
 Surface and Volume Properties
  Accessible surface: 432.564  Positive charged surface: 247.915  Negative charged surface: 184.649  Volume: 225.5
  Hydrophobic surface: 216.378  Hydrophilic surface: 216.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03723356
PUBCHEM-ZINC06423705