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ASINEX-ZINC04218283

 MMsINC code: MMs00319087
Type: Neutral
Formula: C10H8N2O2
SMILES:   OC(=O)c1cn(nc1)-c1ccccc1
InChI:   InChI=1/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.186 g/mol  logS: -1.50819  SlogP: 1.5705  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.97226e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09911  Sterimol/B3: 3.5698
  Sterimol/B4: 3.99758  Sterimol/L: 13.4354 
 
 Surface and Volume Properties
  Accessible surface: 382.601  Positive charged surface: 198.449  Negative charged surface: 184.152  Volume: 175.75
  Hydrophobic surface: 251.421  Hydrophilic surface: 131.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00319088
ASINEX-ZINC04218283