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ASINEX-ZINC00112611

 MMsINC code: MMs00076855
Type: Ionized
Formula: C6H7N2O4-
SMILES:   O=C1NC(=O)NC1CCC(=O)[O-]
InChI:   InChI=1/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)/p-1/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-15.7171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.132 g/mol  logS: -0.48046  SlogP: -2.2755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105927  Sterimol/B1: 2.94511  Sterimol/B2: 3.32297  Sterimol/B3: 3.48244
  Sterimol/B4: 4.19931  Sterimol/L: 10.9094 
 
 Surface and Volume Properties
  Accessible surface: 335.233  Positive charged surface: 180.332  Negative charged surface: 154.901  Volume: 140.375
  Hydrophobic surface: 75.9372  Hydrophilic surface: 259.2958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00076854
ASINEX-ZINC00112611