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AURORAFEINCHEMIE-ZINC02391434

 MMsINC code: MMs00452994
Type: Neutral
Formula: C9H6FN5O3
SMILES:   Fc1cc(C(O)=O)c(NC(=O)c2[nH]nnn2)cc1
InChI:   InChI=1/C9H6FN5O3/c10-4-1-2-6(5(3-4)9(17)18)11-8(16)7-12-14-15-13-7/h1-3H,(H,11,16)(H,17,18)(H,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.177 g/mol  logS: -1.40165  SlogP: 0.2893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111071  Sterimol/B1: 2.15309  Sterimol/B2: 2.55251  Sterimol/B3: 2.55826
  Sterimol/B4: 7.28283  Sterimol/L: 13.1037 
 
 Surface and Volume Properties
  Accessible surface: 407.738  Positive charged surface: 184.78  Negative charged surface: 189.708  Volume: 190
  Hydrophobic surface: 201.161  Hydrophilic surface: 206.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs00452995
AURORAFEINCHEMIE-ZINC02391434