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IFLAB-ZINC02454565

 MMsINC code: MMs01988751
Type: Ionized
Formula: C9H7N2O3-
SMILES:   O=C1Nc2cc(ccc2NC1)C(=O)[O-]
InChI:   InChI=1/C9H8N2O3/c12-8-4-10-6-2-1-5(9(13)14)3-7(6)11-8/h1-3,10H,4H2,(H,11,12)(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.166 g/mol  logS: -1.76212  SlogP: -0.5859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121508  Sterimol/B1: 2.37194  Sterimol/B2: 2.37211  Sterimol/B3: 3.00949
  Sterimol/B4: 5.0448  Sterimol/L: 11.5464 
 
 Surface and Volume Properties
  Accessible surface: 355.179  Positive charged surface: 195.28  Negative charged surface: 159.899  Volume: 165
  Hydrophobic surface: 156.266  Hydrophilic surface: 198.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs01988750
IFLAB-ZINC02454565