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PUBCHEM-ZINC05117598

 MMsINC code: MMs03205168
Type: Neutral
Formula: C8H10IN3O3
SMILES:   I\C=C/CC(O)Cn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C8H10IN3O3/c9-3-1-2-7(13)6-11-5-4-10-8(11)12(14)15/h1,3-5,7,13H,2,6H2/b3-1-/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.09 g/mol  logS: -3.0353  SlogP: 1.8663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100304  Sterimol/B1: 2.24905  Sterimol/B2: 2.87119  Sterimol/B3: 3.76291
  Sterimol/B4: 5.9482  Sterimol/L: 12.2269 
 
 Surface and Volume Properties
  Accessible surface: 428.611  Positive charged surface: 192.101  Negative charged surface: 236.51  Volume: 208.5
  Hydrophobic surface: 279.384  Hydrophilic surface: 149.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.