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MAYBRIDGE-ZINC02563824

 MMsINC code: MMs02159705
Type: Neutral
Formula: C11H8N2O2
SMILES:   OC(=O)c1cc(ccc1)-c1cncnc1
InChI:   InChI=1/C11H8N2O2/c14-11(15)9-3-1-2-8(4-9)10-5-12-7-13-6-10/h1-7H,(H,14,15)

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Potential Energy
Epot(MMFF94)=53.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.197 g/mol  logS: -2.68352  SlogP: 1.8418  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.96371e-07  Sterimol/B1: 2.09823  Sterimol/B2: 2.10146  Sterimol/B3: 2.53042
  Sterimol/B4: 6.2708  Sterimol/L: 13.1912 
 
 Surface and Volume Properties
  Accessible surface: 381.999  Positive charged surface: 228.293  Negative charged surface: 142.635  Volume: 187.125
  Hydrophobic surface: 220.21  Hydrophilic surface: 161.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02159706
MAYBRIDGE-ZINC02563824