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PUBCHEM-ZINC00712266

 MMsINC code: MMs02732233
Type: Tautomer
Formula: C14H9NO2
SMILES:   OC=1c2c(ccnc2)C(=O)C=1c1ccccc1
InChI:   InChI=1/C14H9NO2/c16-13-10-6-7-15-8-11(10)14(17)12(13)9-4-2-1-3-5-9/h1-8,17H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.231 g/mol  logS: -2.51144  SlogP: 2.7042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0655509  Sterimol/B1: 3.05809  Sterimol/B2: 3.07504  Sterimol/B3: 3.93353
  Sterimol/B4: 4.27544  Sterimol/L: 13.9306 
 
 Surface and Volume Properties
  Accessible surface: 424.637  Positive charged surface: 258.658  Negative charged surface: 165.979  Volume: 210.625
  Hydrophobic surface: 329.959  Hydrophilic surface: 94.678
 
 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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Parent related molecule:


MMs02732231
PUBCHEM-ZINC00712266