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NCID-ZINC01628234

 MMsINC code: MMs02274080
Type: Neutral
Formula: C14H9NO2
SMILES:   OC(=O)c1c2c3c(ccc2ncc1)cccc3
InChI:   InChI=1/C14H9NO2/c16-14(17)11-7-8-15-12-6-5-9-3-1-2-4-10(9)13(11)12/h1-8H,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.231 g/mol  logS: -3.8207  SlogP: 3.0862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226146  Sterimol/B1: 2.81471  Sterimol/B2: 2.90128  Sterimol/B3: 4.54328
  Sterimol/B4: 5.68162  Sterimol/L: 11.8675 
 
 Surface and Volume Properties
  Accessible surface: 401.333  Positive charged surface: 212.919  Negative charged surface: 172.227  Volume: 203.5
  Hydrophobic surface: 298.601  Hydrophilic surface: 102.732
 
 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


MMs02274081
NCID-ZINC01628234