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PUBCHEM-ZINC06655013

 MMsINC code: MMs03834778
Type: Neutral
Formula: C13H13N2O2+
SMILES:   ON1\C(\C=CC=C1C)=C\C=C/1\[N+](=O)C=CC=C\1
InChI:   InChI=1/C13H13N2O2/c1-11-5-4-7-13(15(11)17)9-8-12-6-2-3-10-14(12)16/h2-10,17H,1H3/q+1/b12-8+,13-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.259 g/mol  logS: -2.76127  SlogP: 2.7814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00784079  Sterimol/B1: 2.3383  Sterimol/B2: 2.4087  Sterimol/B3: 2.49125
  Sterimol/B4: 6.23897  Sterimol/L: 14.2236 
 
 Surface and Volume Properties
  Accessible surface: 444.472  Positive charged surface: 218.88  Negative charged surface: 225.592  Volume: 222.125
  Hydrophobic surface: 386.785  Hydrophilic surface: 57.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.