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CHEMBRIDGE-ZINC04125020

 MMsINC code: MMs00762452
Type: Ionized
Formula: C15H15N2O3-
SMILES:   O=C(CC(n1nc(cc1)C)C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C15H16N2O3/c1-10-3-5-12(6-4-10)14(18)9-13(15(19)20)17-8-7-11(2)16-17/h3-8,13H,9H2,1-2H3,(H,19,20)/p-1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.296 g/mol  logS: -2.7397  SlogP: 1.15944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063649  Sterimol/B1: 2.96022  Sterimol/B2: 3.45505  Sterimol/B3: 3.69745
  Sterimol/B4: 5.87834  Sterimol/L: 16.3676 
 
 Surface and Volume Properties
  Accessible surface: 515.551  Positive charged surface: 274.548  Negative charged surface: 241.003  Volume: 262.25
  Hydrophobic surface: 391.061  Hydrophilic surface: 124.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00762451
CHEMBRIDGE-ZINC04125020