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NIH-ZINC00447400

 MMsINC code: MMs02521633
Type: Ionized
Formula: C17H11N2O3-
SMILES:   O=C(Nc1ccccc1C(=O)[O-])c1nc2c(cc1)cccc2
InChI:   InChI=1/C17H12N2O3/c20-16(19-14-8-4-2-6-12(14)17(21)22)15-10-9-11-5-1-3-7-13(11)18-15/h1-10H,(H,19,20)(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.286 g/mol  logS: -4.32618  SlogP: 1.8506  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.79167e-07  Sterimol/B1: 2.09775  Sterimol/B2: 2.09999  Sterimol/B3: 4.36507
  Sterimol/B4: 5.70383  Sterimol/L: 16.0891 
 
 Surface and Volume Properties
  Accessible surface: 496.656  Positive charged surface: 245.758  Negative charged surface: 245.891  Volume: 268.75
  Hydrophobic surface: 372.428  Hydrophilic surface: 124.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02521632
NIH-ZINC00447400