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AURORAFEINCHEMIE-ZINC06740824

 MMsINC code: MMs00480592
Type: Neutral
Formula: C14H10N2O2
SMILES:   OC(=O)c1c2[nH]c(nc2ccc1)-c1ccccc1
InChI:   InChI=1/C14H10N2O2/c17-14(18)10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.246 g/mol  logS: -4.45964  SlogP: 2.9281  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.59651e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09996  Sterimol/B3: 4.26782
  Sterimol/B4: 5.16409  Sterimol/L: 13.8042 
 
 Surface and Volume Properties
  Accessible surface: 444.042  Positive charged surface: 239.408  Negative charged surface: 204.634  Volume: 221.75
  Hydrophobic surface: 329.703  Hydrophilic surface: 114.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00480593
AURORAFEINCHEMIE-ZINC06740824