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AURORAFEINCHEMIE-ZINC06665067

 MMsINC code: MMs00477683
Type: Neutral
Formula: C8H7NO2
SMILES:   OC(=O)\C=C/c1cccnc1
InChI:   InChI=1/C8H7NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-6H,(H,10,11)/b4-3-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.149 g/mol  logS: -0.60196  SlogP: 1.1794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103083  Sterimol/B1: 2.10448  Sterimol/B2: 3.48573  Sterimol/B3: 3.4943
  Sterimol/B4: 3.72699  Sterimol/L: 10.099 
 
 Surface and Volume Properties
  Accessible surface: 326.744  Positive charged surface: 205.741  Negative charged surface: 121.003  Volume: 140
  Hydrophobic surface: 228.781  Hydrophilic surface: 97.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00477684
AURORAFEINCHEMIE-ZINC06665067