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AURORAFEINCHEMIE-ZINC06733687

 MMsINC code: MMs00480544
Type: Neutral
Formula: C14H14N2O2
SMILES:   OC(=O)c1cccc(N)c1Nc1ccc(cc1)C
InChI:   InChI=1/C14H14N2O2/c1-9-5-7-10(8-6-9)16-13-11(14(17)18)3-2-4-12(13)15/h2-8,16H,15H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.278 g/mol  logS: -3.1694  SlogP: 3.01902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171543  Sterimol/B1: 2.70454  Sterimol/B2: 4.86959  Sterimol/B3: 5.17365
  Sterimol/B4: 5.47281  Sterimol/L: 13.1139 
 
 Surface and Volume Properties
  Accessible surface: 458.754  Positive charged surface: 284.276  Negative charged surface: 174.478  Volume: 236.125
  Hydrophobic surface: 314.073  Hydrophilic surface: 144.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs00480545
AURORAFEINCHEMIE-ZINC06733687