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NCID-ZINC01603855

 MMsINC code: MMs02256447
Type: Neutral
Formula: C4H3N2O3+
SMILES:   O1CC(=O)C([N+]#N)C1=O
InChI:   InChI=1/C4H3N2O3/c5-6-3-2(7)1-9-4(3)8/h3H,1H2/q+1/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-31.8622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.079 g/mol  logS: -0.49  SlogP: -0.66602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221443  Sterimol/B1: 2.76813  Sterimol/B2: 3.18424  Sterimol/B3: 3.91054
  Sterimol/B4: 3.9327  Sterimol/L: 8.33122 
 
 Surface and Volume Properties
  Accessible surface: 266.931  Positive charged surface: 116.542  Negative charged surface: 150.389  Volume: 96.75
  Hydrophobic surface: 80.0862  Hydrophilic surface: 186.8448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules: no related molecules available.