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IBS-ZINC00546406

 MMsINC code: MMs01752612
Type: Neutral
Formula: C17H12N2O2
SMILES:   OC(=O)c1cc(\N=C\c2nc3c(cc2)cccc3)ccc1
InChI:   InChI=1/C17H12N2O2/c20-17(21)13-5-3-6-14(10-13)18-11-15-9-8-12-4-1-2-7-16(12)19-15/h1-11H,(H,20,21)/b18-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.295 g/mol  logS: -4.02048  SlogP: 3.6836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235071  Sterimol/B1: 2.87345  Sterimol/B2: 2.93201  Sterimol/B3: 3.43975
  Sterimol/B4: 5.26568  Sterimol/L: 17.0459 
 
 Surface and Volume Properties
  Accessible surface: 521.102  Positive charged surface: 282.743  Negative charged surface: 232.823  Volume: 265.25
  Hydrophobic surface: 382.017  Hydrophilic surface: 139.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01752613
IBS-ZINC00546406