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APOLLO-ZINC00158888

 MMsINC code: MMs00045180
Type: Neutral
Formula: C10H8N2O2
SMILES:   OC(=O)c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C10H8N2O2/c13-10(14)8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.186 g/mol  logS: -1.67637  SlogP: 1.5705  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.3167e-07  Sterimol/B1: 2.09823  Sterimol/B2: 2.10103  Sterimol/B3: 2.42231
  Sterimol/B4: 4.84004  Sterimol/L: 13.049 
 
 Surface and Volume Properties
  Accessible surface: 367.927  Positive charged surface: 213.065  Negative charged surface: 154.862  Volume: 175
  Hydrophobic surface: 235.351  Hydrophilic surface: 132.576
 
 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


MMs00045181
APOLLO-ZINC00158888