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PUBCHEM-ZINC05657258

 MMsINC code: MMs03338430
Type: Neutral
Formula: C9H13N3O2
SMILES:   O=[N+]([O-])c1cc(CC)c(NN)c(c1)C
InChI:   InChI=1/C9H13N3O2/c1-3-7-5-8(12(13)14)4-6(2)9(7)11-10/h4-5,11H,3,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.222 g/mol  logS: -2.71208  SlogP: 1.75119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152419  Sterimol/B1: 2.18132  Sterimol/B2: 2.78132  Sterimol/B3: 4.06667
  Sterimol/B4: 6.54796  Sterimol/L: 10.8863 
 
 Surface and Volume Properties
  Accessible surface: 395.726  Positive charged surface: 226.699  Negative charged surface: 169.027  Volume: 186.25
  Hydrophobic surface: 216.381  Hydrophilic surface: 179.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.