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APOLLO-ZINC00158878

 MMsINC code: MMs00045170
Type: Neutral
Formula: C10H8N2O2
SMILES:   OC(=O)c1ccc(-n2nccc2)cc1
InChI:   InChI=1/C10H8N2O2/c13-10(14)8-2-4-9(5-3-8)12-7-1-6-11-12/h1-7H,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9026 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: 6.11316e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10447  Sterimol/B3: 2.91964
  Sterimol/B4: 4.38508  Sterimol/L: 13.051 
 
 Surface and Volume Properties
  Accessible surface: 379.264  Positive charged surface: 201.754  Negative charged surface: 177.509  Volume: 175.375
  Hydrophobic surface: 248.305  Hydrophilic surface: 130.959
 
 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


MMs00045171
APOLLO-ZINC00158878