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SIAL-ZINC00402255

 MMsINC code: MMs03912604
Type: Neutral
Formula: C16H14N2O2
SMILES:   OC(=O)c1ccc(NCc2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C16H14N2O2/c19-16(20)11-5-7-13(8-6-11)17-9-12-10-18-15-4-2-1-3-14(12)15/h1-8,10,17-18H,9H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -3.20854  SlogP: 3.7446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644306  Sterimol/B1: 2.52145  Sterimol/B2: 2.66821  Sterimol/B3: 4.42379
  Sterimol/B4: 6.72069  Sterimol/L: 16.4231 
 
 Surface and Volume Properties
  Accessible surface: 507.46  Positive charged surface: 285.686  Negative charged surface: 217.593  Volume: 257.25
  Hydrophobic surface: 344.341  Hydrophilic surface: 163.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs03912605
SIAL-ZINC00402255