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PUBCHEM-ZINC06036568

 MMsINC code: MMs03506454
Type: Neutral
Formula: C5H9N3O2
SMILES:   O(C(=O)C(CN=[N+]=[N-])C)C
InChI:   InChI=1/C5H9N3O2/c1-4(3-7-8-6)5(9)10-2/h4H,3H2,1-2H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.146 g/mol  logS: -0.24852  SlogP: 1.1058  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.091082  Sterimol/B1: 2.01301  Sterimol/B2: 2.9227  Sterimol/B3: 2.96835
  Sterimol/B4: 5.12349  Sterimol/L: 11.8553 
 
 Surface and Volume Properties
  Accessible surface: 337.581  Positive charged surface: 214.685  Negative charged surface: 122.896  Volume: 132.625
  Hydrophobic surface: 195.085  Hydrophilic surface: 142.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.