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ENAMINE-ZINC03357015

 MMsINC code: MMs01393370
Type: Neutral
Formula: C11H8ClFN2O2
SMILES:   Clc1n(nc(C)c1C(O)=O)-c1ccc(F)cc1
InChI:   InChI=1/C11H8ClFN2O2/c1-6-9(11(16)17)10(12)15(14-6)8-4-2-7(13)3-5-8/h2-5H,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=56.0282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.648 g/mol  logS: -3.16211  SlogP: 2.67142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369317  Sterimol/B1: 2.50978  Sterimol/B2: 2.52747  Sterimol/B3: 3.76038
  Sterimol/B4: 6.39865  Sterimol/L: 13.071 
 
 Surface and Volume Properties
  Accessible surface: 430.766  Positive charged surface: 179.417  Negative charged surface: 251.349  Volume: 209
  Hydrophobic surface: 330.322  Hydrophilic surface: 100.444
 
 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


MMs01393371
ENAMINE-ZINC03357015