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OTAVA-ZINC05009326

 MMsINC code: MMs02586460
Type: Neutral
Formula: C16H18N2O3
SMILES:   O(CCCC)c1ccc(Nc2ccncc2C(O)=O)cc1
InChI:   InChI=1/C16H18N2O3/c1-2-3-10-21-13-6-4-12(5-7-13)18-15-8-9-17-11-14(15)16(19)20/h4-9,11H,2-3,10H2,1H3,(H,17,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -2.81104  SlogP: 3.7023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934092  Sterimol/B1: 3.33892  Sterimol/B2: 4.28173  Sterimol/B3: 5.03905
  Sterimol/B4: 5.85219  Sterimol/L: 15.8834 
 
 Surface and Volume Properties
  Accessible surface: 550.843  Positive charged surface: 395.172  Negative charged surface: 155.671  Volume: 279.375
  Hydrophobic surface: 409.177  Hydrophilic surface: 141.666
 
 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


MMs02586461
OTAVA-ZINC05009326