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NCID-ZINC01683754

 MMsINC code: MMs02317317
Type: Ionized
Formula: C8H9N2O4-
SMILES:   O=C([O-])C(n1cc[n+](c1)C)CC(=O)[O-]
InChI:   InChI=1/C8H10N2O4/c1-9-2-3-10(5-9)6(8(13)14)4-7(11)12/h2-3,5-6H,4H2,1H3,(H-,11,12,13,14)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=21.7949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.17 g/mol  logS: -0.14723  SlogP: -2.8017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168126  Sterimol/B1: 3.41394  Sterimol/B2: 3.59312  Sterimol/B3: 4.12743
  Sterimol/B4: 4.50998  Sterimol/L: 10.4139 
 
 Surface and Volume Properties
  Accessible surface: 377.443  Positive charged surface: 248.897  Negative charged surface: 128.547  Volume: 171.5
  Hydrophobic surface: 138.219  Hydrophilic surface: 239.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 2
  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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MMs02317316
NCID-ZINC01683754