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IBS-ZINC00230353

 MMsINC code: MMs01733191
Type: Neutral
Formula: C8H7N2O2+
SMILES:   OC=1[n+]2c(NC(=O)C=1)cccc2
InChI:   InChI=1/C8H6N2O2/c11-7-5-8(12)10-4-2-1-3-6(10)9-7/h1-5H,(H,11,12)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.156 g/mol  logS: -0.89441  SlogP: 0.2826  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.98614e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09815  Sterimol/B3: 3.58468
  Sterimol/B4: 4.47477  Sterimol/L: 9.9332 
 
 Surface and Volume Properties
  Accessible surface: 321.451  Positive charged surface: 192.757  Negative charged surface: 128.693  Volume: 145.875
  Hydrophobic surface: 166.703  Hydrophilic surface: 154.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.