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MAYBRIDGE-ZINC00114732

 MMsINC code: MMs02134062
Type: Neutral
Formula: C13H10FN3O2
SMILES:   Fc1c2c(n(nc2NC(=O)c2occc2)C)ccc1
InChI:   InChI=1/C13H10FN3O2/c1-17-9-5-2-4-8(14)11(9)12(16-17)15-13(18)10-6-3-7-19-10/h2-7H,1H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=39.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.24 g/mol  logS: -3.88941  SlogP: 2.9169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00429826  Sterimol/B1: 2.09893  Sterimol/B2: 2.27425  Sterimol/B3: 2.51323
  Sterimol/B4: 7.80163  Sterimol/L: 14.7401 
 
 Surface and Volume Properties
  Accessible surface: 469.518  Positive charged surface: 258.774  Negative charged surface: 204.905  Volume: 227.875
  Hydrophobic surface: 394.55  Hydrophilic surface: 74.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.