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NCID-ZINC01581102

 MMsINC code: MMs02238551
Type: Ionized
Formula: C6H7N2O4-
SMILES:   O=C1N(C(C(=O)[O-])C)C(=O)NC1
InChI:   InChI=1/C6H8N2O4/c1-3(5(10)11)8-4(9)2-7-6(8)12/h3H,2H2,1H3,(H,7,12)(H,10,11)/p-1/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=2.65788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.132 g/mol  logS: -0.61799  SlogP: -2.3234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255163  Sterimol/B1: 2.45876  Sterimol/B2: 3.56963  Sterimol/B3: 4.30318
  Sterimol/B4: 5.26226  Sterimol/L: 9.47108 
 
 Surface and Volume Properties
  Accessible surface: 325.731  Positive charged surface: 180.946  Negative charged surface: 144.785  Volume: 140.125
  Hydrophobic surface: 104.278  Hydrophilic surface: 221.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02238550
NCID-ZINC01581102