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ASINEX-ZINC04967336

 MMsINC code: MMs00416158
Type: Ionized
Formula: C6H7N2O4-
SMILES:   O=C1NC(=O)NC(CC1)C(=O)[O-]
InChI:   InChI=1/C6H8N2O4/c9-4-2-1-3(5(10)11)7-6(12)8-4/h3H,1-2H2,(H,10,11)(H2,7,8,9,12)/p-1/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-0.92682 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: 0.108641  Sterimol/B1: 2.51183  Sterimol/B2: 2.76703  Sterimol/B3: 3.38259
  Sterimol/B4: 5.8041  Sterimol/L: 9.9781 
 
 Surface and Volume Properties
  Accessible surface: 318.183  Positive charged surface: 166.67  Negative charged surface: 151.513  Volume: 136.5
  Hydrophobic surface: 91.062  Hydrophilic surface: 227.121
 
 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:


MMs00416157
ASINEX-ZINC04967336