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APOLLO-ZINC04293906

 MMsINC code: MMs00058972
Type: Neutral
Formula: C10H8N2O2
SMILES:   OC(=O)c1ccc(cc1)-c1n[nH]cc1
InChI:   InChI=1/C10H8N2O2/c13-10(14)8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=39.7751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.186 g/mol  logS: -2.1855  SlogP: 1.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.53366e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09912  Sterimol/B3: 2.42193
  Sterimol/B4: 4.86136  Sterimol/L: 13.1509 
 
 Surface and Volume Properties
  Accessible surface: 371.02  Positive charged surface: 197.893  Negative charged surface: 173.127  Volume: 174.375
  Hydrophobic surface: 186.021  Hydrophilic surface: 184.999
 
 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


MMs00058973
APOLLO-ZINC04293906