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PUBCHEM-ZINC05957183

 MMsINC code: MMs03460112
Type: Neutral
Formula: C9H11N3O2
SMILES:   O=[N+]([O-])c1cc(\N=C\N(C)C)ccc1
InChI:   InChI=1/C9H11N3O2/c1-11(2)7-10-8-4-3-5-9(6-8)12(13)14/h3-7H,1-2H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.206 g/mol  logS: -2.26226  SlogP: 1.8162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444198  Sterimol/B1: 2.52059  Sterimol/B2: 3.08417  Sterimol/B3: 3.87278
  Sterimol/B4: 5.63811  Sterimol/L: 13.3769 
 
 Surface and Volume Properties
  Accessible surface: 403.933  Positive charged surface: 261.449  Negative charged surface: 142.484  Volume: 184
  Hydrophobic surface: 306.223  Hydrophilic surface: 97.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.