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PUBCHEM-ZINC06189739

 MMsINC code: MMs03590264
Type: Neutral
Formula: C13H10N3O2+
SMILES:   o1cccc1C(=O)c1[n+](cc[nH]1)-c1ncccc1
InChI:   InChI=1/C13H9N3O2/c17-12(10-4-3-9-18-10)13-15-7-8-16(13)11-5-1-2-6-14-11/h1-9H/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.242 g/mol  logS: -2.3919  SlogP: 1.5104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417972  Sterimol/B1: 2.15841  Sterimol/B2: 3.64994  Sterimol/B3: 3.91172
  Sterimol/B4: 6.19408  Sterimol/L: 13.2937 
 
 Surface and Volume Properties
  Accessible surface: 446.718  Positive charged surface: 294.545  Negative charged surface: 152.172  Volume: 222.875
  Hydrophobic surface: 342.546  Hydrophilic surface: 104.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.