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PUBCHEM-ZINC05189707

 MMsINC code: MMs03222017
Type: Neutral
Formula: C6H10N2O3
SMILES:   OC(=O)C1N(N=O)CCCC1
InChI:   InChI=1/C6H10N2O3/c9-6(10)5-3-1-2-4-8(5)7-11/h5H,1-4H2,(H,9,10)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.157 g/mol  logS: -0.54082  SlogP: 0.6069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162001  Sterimol/B1: 2.34361  Sterimol/B2: 2.94237  Sterimol/B3: 2.94684
  Sterimol/B4: 6.36415  Sterimol/L: 9.99125 
 
 Surface and Volume Properties
  Accessible surface: 321.276  Positive charged surface: 201.392  Negative charged surface: 119.884  Volume: 138.625
  Hydrophobic surface: 231.95  Hydrophilic surface: 89.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03222018
PUBCHEM-ZINC05189707