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PUBCHEM-ZINC06350210

MMsINC code: MMs03680211

Type: Neutral
Formula: C8H13N3O2
SMILES:   O(C(=O)C1CCCC1N=[N+]=[N-])CC
InChI:   InChI=1/C8H13N3O2/c1-2-13-8(12)6-4-3-5-7(6)10-11-9/h6-7H,2-5H2,1H3/t6-,7-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=22.7424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.211 g/mol  logS: -1.00267  SlogP: 2.0285  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0793386  Sterimol/B1: 2.90613  Sterimol/B2: 3.21467  Sterimol/B3: 4.05247
  Sterimol/B4: 5.08628  Sterimol/L: 12.5756 
 
 Surface and Volume Properties
  Accessible surface: 402.371  Positive charged surface: 253.337  Negative charged surface: 149.034  Volume: 176.75
  Hydrophobic surface: 260.358  Hydrophilic surface: 142.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.