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MAYBRIDGE-ZINC00155226

 MMsINC code: MMs02142831
Type: Neutral
Formula: C13H11N3O2
SMILES:   o1nc(cc1C)C(=O)Nc1cc2c([nH]cc2)cc1
InChI:   InChI=1/C13H11N3O2/c1-8-6-12(16-18-8)13(17)15-10-2-3-11-9(7-10)4-5-14-11/h2-7,14H,1H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=62.9279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.25 g/mol  logS: -2.75743  SlogP: 2.71662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011445  Sterimol/B1: 2.42569  Sterimol/B2: 2.62835  Sterimol/B3: 3.83083
  Sterimol/B4: 4.89011  Sterimol/L: 15.8097 
 
 Surface and Volume Properties
  Accessible surface: 466.352  Positive charged surface: 241.869  Negative charged surface: 217.893  Volume: 222.5
  Hydrophobic surface: 336.075  Hydrophilic surface: 130.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.