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PUBCHEM-ZINC05190322

 MMsINC code: MMs03222130
Type: Neutral
Formula: C6H10N2O3
SMILES:   OC(=O)C1CCN(N=O)CC1
InChI:   InChI=1/C6H10N2O3/c9-6(10)5-1-3-8(7-11)4-2-5/h5H,1-4H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.157 g/mol  logS: -0.09553  SlogP: 0.4644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149833  Sterimol/B1: 2.3882  Sterimol/B2: 2.57529  Sterimol/B3: 3.12066
  Sterimol/B4: 4.87327  Sterimol/L: 10.6602 
 
 Surface and Volume Properties
  Accessible surface: 322.357  Positive charged surface: 201.635  Negative charged surface: 120.722  Volume: 140
  Hydrophobic surface: 231.945  Hydrophilic surface: 90.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03222131
PUBCHEM-ZINC05190322