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PUBCHEM-ZINC01854099

 MMsINC code: MMs02827380
Type: Ionized
Formula: C8H7N2O4-
SMILES:   O=C1NC=CC=C1C(=O)NCC(=O)[O-]
InChI:   InChI=1/C8H8N2O4/c11-6(12)4-10-8(14)5-2-1-3-9-7(5)13/h1-3H,4H2,(H,9,13)(H,10,14)(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=24.9298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.154 g/mol  logS: -1.12879  SlogP: -2.5776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00930049  Sterimol/B1: 2.37156  Sterimol/B2: 2.37234  Sterimol/B3: 3.16419
  Sterimol/B4: 4.5108  Sterimol/L: 12.9803 
 
 Surface and Volume Properties
  Accessible surface: 366.149  Positive charged surface: 188.36  Negative charged surface: 177.789  Volume: 165.75
  Hydrophobic surface: 166.908  Hydrophilic surface: 199.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02827379
PUBCHEM-ZINC01854099