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PUBCHEM-ZINC06277109

 MMsINC code: MMs03653950
Type: Neutral
Formula: C17H12N2O3
SMILES:   OC(=O)c1c2c(cccc2C(=O)Nc2ncccc2)ccc1
InChI:   InChI=1/C17H12N2O3/c20-16(19-14-9-1-2-10-18-14)12-7-3-5-11-6-4-8-13(15(11)12)17(21)22/h1-10H,(H,21,22)(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.294 g/mol  logS: -4.25527  SlogP: 3.1853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721156  Sterimol/B1: 2.42886  Sterimol/B2: 4.69251  Sterimol/B3: 4.72162
  Sterimol/B4: 5.34034  Sterimol/L: 14.6206 
 
 Surface and Volume Properties
  Accessible surface: 489.492  Positive charged surface: 279.18  Negative charged surface: 198.936  Volume: 264.75
  Hydrophobic surface: 381.565  Hydrophilic surface: 107.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03653951
PUBCHEM-ZINC06277109