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PUBCHEM-ZINC05158069

 MMsINC code: MMs03214396
Type: Ionized
Formula: C5H7N2O3-
SMILES:   O=C(N)CC(N=C)C(=O)[O-]
InChI:   InChI=1/C5H8N2O3/c1-7-3(5(9)10)2-4(6)8/h3H,1-2H2,(H2,6,8)(H,9,10)/p-1/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=25.4448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.122 g/mol  logS: 0.16417  SlogP: -2.3191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129932  Sterimol/B1: 2.24233  Sterimol/B2: 2.31052  Sterimol/B3: 3.60324
  Sterimol/B4: 5.80181  Sterimol/L: 9.56606 
 
 Surface and Volume Properties
  Accessible surface: 313.098  Positive charged surface: 198.151  Negative charged surface: 114.948  Volume: 125.5
  Hydrophobic surface: 76.7738  Hydrophilic surface: 236.3242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03214395
PUBCHEM-ZINC05158069