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ENAMINE-ZINC03394271

 MMsINC code: MMs01415728
Type: Ionized
Formula: C6H5N2O4-
SMILES:   O=C1N(CC(=O)[O-])C(=O)NC=C1
InChI:   InChI=1/C6H6N2O4/c9-4-1-2-7-6(12)8(4)3-5(10)11/h1-2H,3H2,(H,7,12)(H,10,11)/p-1

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Potential Energy
Epot(MMFF94)=-5.02955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.116 g/mol  logS: -0.56335  SlogP: -2.1982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110239  Sterimol/B1: 2.64756  Sterimol/B2: 2.91544  Sterimol/B3: 3.6207
  Sterimol/B4: 5.23217  Sterimol/L: 10.5869 
 
 Surface and Volume Properties
  Accessible surface: 319.017  Positive charged surface: 146.849  Negative charged surface: 172.168  Volume: 134.375
  Hydrophobic surface: 123.395  Hydrophilic surface: 195.622
 
 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:


MMs01415727
ENAMINE-ZINC03394271