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NCID-ZINC01687363

 MMsINC code: MMs02320094
Type: Neutral
Formula: C4H6N2O3
SMILES:   O=C1N(O)C(=O)NCC1
InChI:   InChI=1/C4H6N2O3/c7-3-1-2-5-4(8)6(3)9/h9H,1-2H2,(H,5,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.103 g/mol  logS: 0.17421  SlogP: -0.6825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108127  Sterimol/B1: 2.56173  Sterimol/B2: 3.17334  Sterimol/B3: 3.31779
  Sterimol/B4: 4.52272  Sterimol/L: 8.35845 
 
 Surface and Volume Properties
  Accessible surface: 274.751  Positive charged surface: 172.829  Negative charged surface: 101.922  Volume: 103.375
  Hydrophobic surface: 100.941  Hydrophilic surface: 173.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.