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PUBCHEM-ZINC00396152

 MMsINC code: MMs02673357
Type: Ionized
Formula: C7H7N2O4-
SMILES:   O=C1NC(=O)N(C=C1C)CC(=O)[O-]
InChI:   InChI=1/C7H8N2O4/c1-4-2-9(3-5(10)11)7(13)8-6(4)12/h2H,3H2,1H3,(H,10,11)(H,8,12,13)/p-1

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Potential Energy
Epot(MMFF94)=-4.18797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.143 g/mol  logS: -0.5803  SlogP: -1.8081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847009  Sterimol/B1: 2.83769  Sterimol/B2: 2.92527  Sterimol/B3: 3.36332
  Sterimol/B4: 5.55413  Sterimol/L: 9.99915 
 
 Surface and Volume Properties
  Accessible surface: 349.654  Positive charged surface: 179.009  Negative charged surface: 170.645  Volume: 151.375
  Hydrophobic surface: 141.773  Hydrophilic surface: 207.881
 
 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:


MMs02673356
PUBCHEM-ZINC00396152