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NCID-ZINC01728990

MMsINC code: MMs02352212

Type: Ionized
Formula: C4H7N2O4-
SMILES:   O=C([O-])C(N)C([NH3+])C(=O)[O-]
InChI:   InChI=1/C4H8N2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,5-6H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=16.5576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.11 g/mol  logS: 0.53855  SlogP: -5.576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318351  Sterimol/B1: 2.45214  Sterimol/B2: 3.48708  Sterimol/B3: 3.59151
  Sterimol/B4: 3.9659  Sterimol/L: 9.45122 
 
 Surface and Volume Properties
  Accessible surface: 287.396  Positive charged surface: 155.55  Negative charged surface: 131.846  Volume: 117.625
  Hydrophobic surface: 32.3665  Hydrophilic surface: 255.0295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  Chiral centers: 2
 
 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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MMs02352211
NCID-ZINC01728990