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NCID-ZINC05600697

 MMsINC code: MMs02479120
Type: Ionized
Formula: C5H7N2O3-
SMILES:   O=C1NCNC(C1)C(=O)[O-]
InChI:   InChI=1/C5H8N2O3/c8-4-1-3(5(9)10)6-2-7-4/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.9566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.122 g/mol  logS: 0.4774  SlogP: -2.8281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11172  Sterimol/B1: 2.4926  Sterimol/B2: 2.69751  Sterimol/B3: 2.89067
  Sterimol/B4: 4.7548  Sterimol/L: 8.98799 
 
 Surface and Volume Properties
  Accessible surface: 291.901  Positive charged surface: 178.221  Negative charged surface: 113.681  Volume: 120
  Hydrophobic surface: 94.6454  Hydrophilic surface: 197.2556
 
 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:


MMs02479119
NCID-ZINC05600697