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APOLLO-ZINC00158649

 MMsINC code: MMs00045016
Type: Neutral
Formula: C8H6N2O2
SMILES:   OC(=O)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.148 g/mol  logS: -1.6058  SlogP: 1.2611  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.30111e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09858  Sterimol/B3: 3.33089
  Sterimol/B4: 4.57811  Sterimol/L: 11.4068 
 
 Surface and Volume Properties
  Accessible surface: 339.609  Positive charged surface: 183.866  Negative charged surface: 155.743  Volume: 143
  Hydrophobic surface: 188.505  Hydrophilic surface: 151.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00045017
APOLLO-ZINC00158649