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PUBCHEM-ZINC01329543

 MMsINC code: MMs02797287
Type: Neutral
Formula: C16H12N2O2
SMILES:   OC(=O)c1cccnc1Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C16H12N2O2/c19-16(20)13-8-4-10-17-15(13)18-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H,17,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.284 g/mol  logS: -3.9056  SlogP: 3.6766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159574  Sterimol/B1: 2.21612  Sterimol/B2: 2.98936  Sterimol/B3: 3.70868
  Sterimol/B4: 6.47708  Sterimol/L: 13.3656 
 
 Surface and Volume Properties
  Accessible surface: 470.057  Positive charged surface: 268.937  Negative charged surface: 190.863  Volume: 248.875
  Hydrophobic surface: 374.236  Hydrophilic surface: 95.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02797288
PUBCHEM-ZINC01329543