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NCID-ZINC01557039

 MMsINC code: MMs02220327
Type: Ionized
Formula: C9H8N2O4-2
SMILES:   O=C([O-])c1nc(cc(N(C)C)c1)C(=O)[O-]
InChI:   InChI=1/C9H10N2O4/c1-11(2)5-3-6(8(12)13)10-7(4-5)9(14)15/h3-4H,1-2H3,(H,12,13)(H,14,15)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.173 g/mol  logS: -0.81969  SlogP: -2.1254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259519  Sterimol/B1: 2.37947  Sterimol/B2: 2.37968  Sterimol/B3: 4.13747
  Sterimol/B4: 6.63776  Sterimol/L: 10.682 
 
 Surface and Volume Properties
  Accessible surface: 388.671  Positive charged surface: 220.122  Negative charged surface: 168.548  Volume: 182
  Hydrophobic surface: 191.083  Hydrophilic surface: 197.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs02220326
NCID-ZINC01557039