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PUBCHEM-ZINC05583639

 MMsINC code: MMs03314121
Type: Ionized
Formula: C9H7N2O4-
SMILES:   O=C(NC(=O)N)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C9H8N2O4/c10-9(15)11-7(12)5-3-1-2-4-6(5)8(13)14/h1-4H,(H,13,14)(H3,10,11,12,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.9724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.165 g/mol  logS: -2.09538  SlogP: -1.1414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119834  Sterimol/B1: 2.097  Sterimol/B2: 2.8004  Sterimol/B3: 2.99468
  Sterimol/B4: 5.91628  Sterimol/L: 12.1333 
 
 Surface and Volume Properties
  Accessible surface: 375.206  Positive charged surface: 185.13  Negative charged surface: 190.077  Volume: 174
  Hydrophobic surface: 158.045  Hydrophilic surface: 217.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03314120
PUBCHEM-ZINC05583639