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PUBCHEM-ZINC06068097

 MMsINC code: MMs03521050
Type: Neutral
Formula: C7H14N3O2+
SMILES:   O(C(=O)C1N=N1)CC[N+](C)(C)C
InChI:   InChI=1/C7H14N3O2/c1-10(2,3)4-5-12-7(11)6-8-9-6/h6H,4-5H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.208 g/mol  logS: 0.16479  SlogP: 0.0277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159574  Sterimol/B1: 2.15735  Sterimol/B2: 3.26553  Sterimol/B3: 4.02968
  Sterimol/B4: 4.75656  Sterimol/L: 11.9429 
 
 Surface and Volume Properties
  Accessible surface: 368.067  Positive charged surface: 266.425  Negative charged surface: 101.642  Volume: 170.75
  Hydrophobic surface: 190.114  Hydrophilic surface: 177.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.