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NCID-ZINC04991380

 MMsINC code: MMs02425198
Type: Ionized
Formula: C5H7N2O4-
SMILES:   OC1CC(N(N=O)C1)C(=O)[O-]
InChI:   InChI=1/C5H8N2O4/c8-3-1-4(5(9)10)7(2-3)6-11/h3-4,8H,1-2H2,(H,9,10)/p-1/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.121 g/mol  logS: -0.19519  SlogP: -2.1471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310482  Sterimol/B1: 2.48746  Sterimol/B2: 2.75841  Sterimol/B3: 4.12148
  Sterimol/B4: 5.24454  Sterimol/L: 8.63599 
 
 Surface and Volume Properties
  Accessible surface: 306.637  Positive charged surface: 151.834  Negative charged surface: 154.803  Volume: 127
  Hydrophobic surface: 175.096  Hydrophilic surface: 131.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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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Parent related molecule:


MMs02425197
NCID-ZINC04991380