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MAYBRIDGE-ZINC02581036

 MMsINC code: MMs02159823
Type: Neutral
Formula: C12H9NO2
SMILES:   OC(=O)c1ccccc1-c1cccnc1
InChI:   InChI=1/C12H9NO2/c14-12(15)11-6-2-1-5-10(11)9-4-3-7-13-8-9/h1-8H,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.209 g/mol  logS: -2.52252  SlogP: 2.4468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795894  Sterimol/B1: 2.46554  Sterimol/B2: 2.98071  Sterimol/B3: 3.17526
  Sterimol/B4: 7.11151  Sterimol/L: 12.0256 
 
 Surface and Volume Properties
  Accessible surface: 391.068  Positive charged surface: 243.417  Negative charged surface: 145.14  Volume: 189.375
  Hydrophobic surface: 297.511  Hydrophilic surface: 93.557
 
 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


MMs02159824
MAYBRIDGE-ZINC02581036