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AURORAFEINCHEMIE-ZINC00000544

 MMsINC code: MMs00445450
Type: Ionized
Formula: C18H15N2O4-
SMILES:   O(C)c1cc2c(n(C(=O)c3cccnc3)c(C)c2CC(=O)[O-])cc1
InChI:   InChI=1/C18H16N2O4/c1-11-14(9-17(21)22)15-8-13(24-2)5-6-16(15)20(11)18(23)12-4-3-7-19-10-12/h3-8,10H,9H2,1-2H3,(H,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.328 g/mol  logS: -3.12095  SlogP: 1.33419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603328  Sterimol/B1: 3.23326  Sterimol/B2: 3.79831  Sterimol/B3: 4.0783
  Sterimol/B4: 6.09723  Sterimol/L: 16.3667 
 
 Surface and Volume Properties
  Accessible surface: 539.392  Positive charged surface: 324.318  Negative charged surface: 210.506  Volume: 301
  Hydrophobic surface: 403.048  Hydrophilic surface: 136.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00445449
AURORAFEINCHEMIE-ZINC00000544