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NCID-ZINC05120920

 MMsINC code: MMs02443133
Type: Tautomer
Formula: C15H11NO2
SMILES:   OC=1c2c(CC=1C(=O)c1cccnc1)cccc2
InChI:   InChI=1/C15H11NO2/c17-14(11-5-3-7-16-9-11)13-8-10-4-1-2-6-12(10)15(13)18/h1-7,9,18H,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.258 g/mol  logS: -2.57291  SlogP: 2.78967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0265553  Sterimol/B1: 2.48956  Sterimol/B2: 2.65309  Sterimol/B3: 2.96103
  Sterimol/B4: 6.23614  Sterimol/L: 14.2436 
 
 Surface and Volume Properties
  Accessible surface: 435.955  Positive charged surface: 275.013  Negative charged surface: 160.941  Volume: 226.375
  Hydrophobic surface: 348.823  Hydrophilic surface: 87.132
 
 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:


MMs02443130
NCID-ZINC05120920