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AURORAFEINCHEMIE-ZINC06732106

 MMsINC code: MMs00480099
Type: Tautomer
Formula: C9H7NO4
SMILES:   OC(=O)/C(/O)=C\C(=O)c1cccnc1
InChI:   InChI=1/C9H7NO4/c11-7(4-8(12)9(13)14)6-2-1-3-10-5-6/h1-5,12H,(H,13,14)/b8-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.158 g/mol  logS: -0.60739  SlogP: 0.7908  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00939241  Sterimol/B1: 2.21668  Sterimol/B2: 2.74136  Sterimol/B3: 2.88962
  Sterimol/B4: 4.47456  Sterimol/L: 12.2956 
 
 Surface and Volume Properties
  Accessible surface: 368.275  Positive charged surface: 221.078  Negative charged surface: 147.197  Volume: 167.375
  Hydrophobic surface: 196.335  Hydrophilic surface: 171.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs00480097
AURORAFEINCHEMIE-ZINC06732106