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COMGENEX-ZINC06771649

 MMsINC code: MMs01204633
Type: Neutral
Formula: C12H11ClN2O2
SMILES:   Clc1ccccc1-n1nc(C)c(C(O)=O)c1C
InChI:   InChI=1/C12H11ClN2O2/c1-7-11(12(16)17)8(2)15(14-7)10-6-4-3-5-9(10)13/h3-6H,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=59.8866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.685 g/mol  logS: -2.86926  SlogP: 2.84074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080368  Sterimol/B1: 2.297  Sterimol/B2: 2.43556  Sterimol/B3: 4.12409
  Sterimol/B4: 6.22365  Sterimol/L: 12.7988 
 
 Surface and Volume Properties
  Accessible surface: 447.198  Positive charged surface: 214.421  Negative charged surface: 232.777  Volume: 223.625
  Hydrophobic surface: 345.328  Hydrophilic surface: 101.87
 
 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


MMs01204634
COMGENEX-ZINC06771649