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AURORAFEINCHEMIE-ZINC00336741

 MMsINC code: MMs00446518
Type: Neutral
Formula: C7H7NO2
SMILES:   OC(=O)c1cccnc1C
InChI:   InChI=1/C7H7NO2/c1-5-6(7(9)10)3-2-4-8-5/h2-4H,1H3,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.138 g/mol  logS: -0.40953  SlogP: 1.08822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266841  Sterimol/B1: 2.09493  Sterimol/B2: 2.4258  Sterimol/B3: 2.50489
  Sterimol/B4: 5.93093  Sterimol/L: 9.1061 
 
 Surface and Volume Properties
  Accessible surface: 302.805  Positive charged surface: 198.961  Negative charged surface: 103.843  Volume: 128.5
  Hydrophobic surface: 205.399  Hydrophilic surface: 97.406
 
 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


MMs00446519
AURORAFEINCHEMIE-ZINC00336741